#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017060
loop_
_publ_author_name
'Ciobanu, C. L.'
'Brugger, J.'
'Cook, N. J.'
'Mills, S. J.'
'Elliott, P.'
'Damian, G.'
'Damian, F.'
_publ_section_title
;
 Gratianite, MnBi2S4, a new mineral from the Baita Bihor skarn, Romania
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1163
_journal_page_last               1170
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Baita Bihor skarn deposit, Bihor County, Romania'
_chemical_formula_sum
'Ag0.002 Bi3.95 Cd0.018 Cu0.085 Fe0.65 Mn1.102 Pb0.142 S8 Sb0.036 Se0.024 Te0.014'
_chemical_name_mineral           Gratianite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.31
_cell_angle_gamma                90
_cell_length_a                   12.677
_cell_length_b                   3.9140
_cell_length_c                   14.758
_cell_formula_units_Z            2
_cell_volume                     661.968
_database_code_amcsd             0020334
_exptl_crystal_density_diffrn    6.141
_cod_data_source_file            inputs/fixed/downloads/05/05781.cif
_cod_data_source_block           05781
_cod_original_formula_sum
'Bi3.95 Sb.036 Fe.65 Mn1.102 Pb.142 Cu.085 Cd.018 Ag.002 S8 Se.024 Te.014'
_cod_database_code               9017060
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi1 0.22003 0.00000 0.36822 0.98750 0.02510
Sb1 0.22003 0.00000 0.36822 0.00903 0.02510
Bi2 0.35329 0.00000 0.13829 0.98750 0.02790
Sb2 0.35329 0.00000 0.13829 0.00903 0.02790
Fe3 0.00000 0.00000 0.50000 0.65000 0.02500
Mn3 0.00000 0.00000 0.50000 0.10200 0.02500
Pb3 0.00000 0.00000 0.50000 0.14200 0.02500
Cu3 0.00000 0.00000 0.50000 0.08500 0.02500
Cd3 0.00000 0.00000 0.50000 0.01800 0.02500
Ag3 0.00000 0.00000 0.50000 0.00200 0.02500
Mn4 0.00000 0.00000 0.00000 1.00000 0.02700
S1 0.65370 0.00000 0.04220 1.00000 0.02100
Se1 0.65370 0.00000 0.04220 0.00298 0.02100
Te1 0.65370 0.00000 0.04220 0.00174 0.02100
S2 0.01320 0.00000 0.17330 1.00000 0.02200
Se2 0.01320 0.00000 0.17330 0.00298 0.02200
Te2 0.01320 0.00000 0.17330 0.00174 0.02200
S3 0.60440 0.00000 0.44920 1.00000 0.02100
Se3 0.60440 0.00000 0.44920 0.00298 0.02100
Te3 0.60440 0.00000 0.44920 0.00174 0.02100
S4 0.83100 0.00000 0.32000 1.00000 0.02300
Se4 0.83100 0.00000 0.32000 0.00298 0.02300
Te4 0.83100 0.00000 0.32000 0.00174 0.02300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020334
