cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672764
title: Materials Data on CdCO3 by Materials Project

description: CdCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.57 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.82 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one C4+ atom.
DOI: 10.17188/1672765
title: Materials Data on LiBiTe2 by Materials Project

description: LiBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with four equivalent LiTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Li–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form TeLi4Bi2 octahedra that share corners with six equivalent TeLi4Bi2 octahedra and edges with twelve TeLi2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672766
title: Materials Data on MnTl2H2OF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1672767
title: Materials Data on Cu2H10N4O17 by Materials Project

description: (CuH4(NO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and eight CuH4(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(NO4)2 ribbon, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1672768
title: Materials Data on Mn5(SO5)3 by Materials Project

description: Mn5(SO5)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mn+5.60+ sites. In the first Mn+5.60+ site, Mn+5.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 trigonal bipyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the second Mn+5.60+ site, Mn+5.60+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+5.60+ site, Mn+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–2.33 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.58 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.56 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn+5.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+5.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+5.60+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.60+ and one S+0.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.60+ and one S+0.67+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+5.60+ atoms.
DOI: 10.17188/1672769
title: Materials Data on InGaCoS4 by Materials Project

description: CoGaInS4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CoGaInS4 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, corners with three equivalent InS4 trigonal pyramids, and edges with six equivalent CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.37–2.40 Å. In3+ is bonded to four S2- atoms to form distorted InS4 trigonal pyramids that share corners with three equivalent CoS6 octahedra and corners with six equivalent InS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to three equivalent Co2+ and one Ga3+ atom to form SGaCo3 tetrahedra that share corners with nine SGaCo3 tetrahedra and edges with three equivalent SInCo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Co2+ and one In3+ atom to form a mixture of edge and corner-sharing SInCo3 tetrahedra.
DOI: 10.17188/1672770
title: Materials Data on LiMn2(BO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1672772
title: Materials Data on V2Cu3H24(OF)12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1672774
title: Materials Data on NiGeH12(OF)6 by Materials Project

description: Ni(H2O)6GeF6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three nsvfpfuroxfzjs-uhfffaoysa-n molecules and three GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ge–F bond lengths are 1.83 Å. F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1672776
title: Materials Data on CsCdBO3 by Materials Project

description: CsCdBO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.20 Å) and three longer (3.24 Å) Cs–O bond lengths. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.34 Å) and three longer (2.39 Å) Cd–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Cd2+, and one B3+ atom.
DOI: 10.17188/1672777
title: Materials Data on Na4MgFe(PO4)3 by Materials Project

description: Na4MgFe(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Na–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.13 Å) Mg–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.10 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Mg2+, and one P5+ atom to form distorted ONa3MgP trigonal bipyramids that share corners with six equivalent ONa3FeP trigonal bipyramids, an edgeedge with one ONa3FeP trigonal bipyramid, and faces with two equivalent ONa3MgP trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Fe3+, and one P5+ atom to form distorted ONa3FeP trigonal bipyramids that share corners with six equivalent ONa3MgP trigonal bipyramids, an edgeedge with one ONa3MgP trigonal bipyramid, and faces with two equivalent ONa3FeP trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1672778
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1672779
title: Materials Data on CaCdPd by Materials Project

description: CaPdCd crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Cd atoms. There are a spread of Ca–Pd bond distances ranging from 3.10–3.15 Å. There are a spread of Ca–Cd bond distances ranging from 3.36–3.48 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Cd atoms. There are one shorter (2.79 Å) and three longer (2.85 Å) Pd–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Pd atoms.
DOI: 10.17188/1672780
title: Materials Data on Li3VO3F2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1672781
title: Materials Data on BaAl4(SbO6)2 by Materials Project

description: BaAl4(SbO6)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.15 Å) Ba–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent AlO6 octahedra and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Al3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Al3+, and one Sb5+ atom.
DOI: 10.17188/1672782
title: Materials Data on MnP2O5 by Materials Project

description: MnP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.13 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the fourth P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P4+ atom.
DOI: 10.17188/1672783
title: Materials Data on NaYbTi2O6 by Materials Project

description: NaYbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Yb3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1672784
title: Materials Data on YIn7Cu5 by Materials Project

description: YCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Y–Cu bond distances ranging from 3.52–3.66 Å. There are a spread of Y–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.72–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.77–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and three In atoms. Both In–In bond lengths are 3.28 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Y, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and five In atoms.
DOI: 10.17188/1672785
title: Materials Data on MnZnN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1672786
title: Materials Data on Sc3Ga5 by Materials Project

description: Sc3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.70–3.13 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.20 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Sc and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms.
DOI: 10.17188/1672787
title: Materials Data on H16C3S3(N3O)2 by Materials Project

description: (CN2H4S)3(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve thiourea molecules and eight water molecules.