# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'CuI'
_chemical_formula_sum 'Cu I'

loop_
_publ_author_name
 'R. N. Kurdyumova'
 'R. V. Baranova'
_journal_name_full_name
;
 Soviet Physics Crystallography
;
_journal_volume 6
_journal_year 1961
_journal_page_first 318
_journal_page_last 321
_publ_Section_title
;
 An electron diffraction study of thin films of cuprous iodide
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'CuI Structure'
_aflow_proto 'AB_hP12_156_2ab3c_2ab3c'
_aflow_params 'a,c/a,z_{1},z_{2},z_{3},z_{4},z_{5},z_{6},z_{7},z_{8},z_{9},z_{10},z_{11},z_{12}'
_aflow_params_values '4.2499813346,4.90823529409,0.375,0.70833,0.5,0.83333,0.04167,0.16667,0.45833,0.79167,0.125,0.33333,0.66667,0.0'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP12'

_cell_length_a    4.2499813346
_cell_length_b    4.2499813346
_cell_length_c    20.8599083857
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 3 m 1"
_symmetry_Int_Tables_number 156
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x+y,y,z
5 -y,-x,z
6 x,x-y,z
 
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   1 a 0.00000 0.00000 0.37500 1.00000
Cu2 Cu   1 a 0.00000 0.00000 0.70833 1.00000
I1  I    1 a 0.00000 0.00000 0.50000 1.00000
I2  I    1 a 0.00000 0.00000 0.83333 1.00000
Cu3 Cu   1 b 0.33333 0.66667 0.04167 1.00000
I3  I    1 b 0.33333 0.66667 0.16667 1.00000
Cu4 Cu   1 c 0.66667 0.33333 0.45833 1.00000
Cu5 Cu   1 c 0.66667 0.33333 0.79167 1.00000
Cu6 Cu   1 c 0.66667 0.33333 0.12500 1.00000
I4  I    1 c 0.66667 0.33333 0.33333 1.00000
I5  I    1 c 0.66667 0.33333 0.66667 1.00000
I6  I    1 c 0.66667 0.33333 0.00000 1.00000
