Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8(T = S, Se). 1. Crystal Structure of the Sulfides
Levi, E.; Lancry, E.; Mitelman, A.; Aurbach, D.; Ceder, G.; Morgan, D.; Isnard, O.; Chemistry of Materials 18 (2006) 5492–; doi:10.1021/cm061656f

data_4001596
_publ_section_title
;
 Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8(T = S, Se).
 1. Crystal Structure of the Sulfides
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5492
_journal_paper_doi               10.1021/cm061656f
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'Mg Mo6 S8'
_chemical_formula_sum            'Mg Mo6 S8'
_chemical_formula_weight         856.56
_chemical_name_common            'Chevrel phase'
_chemical_name_systematic
;
zinc dihydroxide divanadate dihydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   9.4592714(6)
_cell_length_b                   9.4592714(6)
_cell_length_c                   10.5588446(5)
_cell_measurement_temperature    300
_cell_volume                     818.20551(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D1A(ILL)
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    5.215
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.100065
_pd_meas_2theta_range_max        157.80000
_pd_meas_2theta_range_min        4.90000
_pd_meas_number_of_points        1530
_pd_proc_2theta_range_inc        0.100065
_pd_proc_2theta_range_max        159.0834
_pd_proc_2theta_range_min        6.1834
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        5.9535
_pd_proc_ls_prof_wR_expected     7.9804
_pd_proc_ls_prof_wR_factor       7.7958
_pd_spec_mounting                ' powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.590
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.6199
_cod_data_source_file            cm061656fsi20060717_021540.cif
_cod_data_source_block           MgMo6S8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        818.21(1)
_cod_database_code               4001596