Geschieberite, K~2~(UO~2~)(SO~4~)~2~(H~2~O)~2~, a new uranyl sulfate mineral from Jáchymov
Plášil, J.; Hloušek, J.; Kasatkin, A. V.; Škoda, R.; Novák, M.; Čejka, J.; Mineralogical Magazine 79 (2015) 205–216; doi:10.1180/minmag.2015.079.1.16

data_1519649
_publ_section_title
;
Geschieberite, K~2~(UO~2~)(SO~4~)~2~(H~2~O)~2~, a new uranyl sulfate 
mineral from J\'achymov
;
_journal_issue                   1
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              205
_journal_page_last               216
_journal_paper_doi               10.1180/minmag.2015.079.1.16
_journal_volume                  79
_journal_year                    2015
_chemical_formula_sum            'H2 K2 O12 S2 U'
_chemical_formula_weight         574.3
_chemical_name_mineral           geschieberite
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     Superflip
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7778(4)
_cell_length_b                   7.2709(2)
_cell_length_c                   11.5488(3)
_cell_measurement_reflns_used    8474
_cell_measurement_temperature    300.1(10)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.17
_cell_volume                     1156.92(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_diffrn_ambient_temperature      300.1
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.163
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.1488
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    3.2964
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.33
_refine_diff_density_min         -1.64
_refine_ls_abs_structure_details
'  1332 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0436
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2402
_reflns_number_total             2901
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            minersoc_79_205.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'H2 K2 O12 S2 U1'
_cod_database_code               1519649
_cod_database_fobs_code          1519649