# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Chalcostibite'
_chemical_formula_sum 'Cu Sb S2'
 
loop_
_publ_author_name
 'Atsushi Kyono'
 'Mitsuyoshi Kimata'
_journal_name_full
;
American Mineralogist
;
_journal_volume 90
_journal_year 2005
_journal_page_first 162
_journal_page_last 165
_publ_Section_title
;
 Crystal structures of chalcostibite (CuSbS$_2$) and emplectite (CuBiS$_2$): Structural relationship of stereochemical activity between chalcostibite and emplectite
;

_aflow_proto 'AB2C_oP16_62_c_2c_c' 
_aflow_params 'a,b/a,c/a,x1,z1,x2,z2,x3,z3,x4,z4' 
_aflow_params_values '6.018,0.630741110003,2.4086075108,0.2522,0.8276,0.6221,0.095,0.8706,0.8244,0.226,0.06333' 
_aflow_Strukturbericht 'F5_6' 
_aflow_Pearson 'oP16' 

_symmetry_space_group_name_Hall "-P 2ac 2n"
_symmetry_space_group_name_H-M "P n m a"
_symmetry_Int_Tables_number 62

_cell_length_a    6.01800
_cell_length_b    3.79580
_cell_length_c    14.49500
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu   4 c 0.25220 0.25000 0.82760 1.00000
S1  S    4 c 0.62210 0.25000 0.09500 1.00000
S2  S    4 c 0.87060 0.25000 0.82440 1.00000
Sb1 Sb   4 c 0.22600 0.25000 0.06333 1.00000
