# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'GeSe2'
_chemical_formula_sum 'Ge Se2'

loop_
_publ_author_name
 'A. Grzechnik'
 'S. St{ο}len'
 'E. Bakken'
 'T. Grande'
 'M. Mezouar'
_journal_name_full_name
;
 Journal of Solid State Chemistry
;
_journal_volume 150
_journal_year 2000
_journal_page_first 121
_journal_page_last 127
_publ_Section_title
;
 Structural transformations in three-dimensional crystalline GeSe$_{2}$ at high pressures and high temperatures
;

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

_aflow_title 'GeSe$_{2}$ (High-pressure) Structure'
_aflow_proto 'AB2_tP12_81_adg_2h'
_aflow_params 'a,c/a,z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '5.3391020438,1.87980670176,0.25,0.2739,0.234,0.128,0.2289,0.23,0.6373'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP12'

_cell_length_a    5.3391020438
_cell_length_b    5.3391020438
_cell_length_c    10.0364798033
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P -4"
_symmetry_Int_Tables_number 81
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-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
Ge1 Ge   1 a 0.00000 0.00000 0.00000 1.00000
Ge2 Ge   1 d 0.50000 0.50000 0.50000 1.00000
Ge3 Ge   2 g 0.00000 0.50000 0.25000 1.00000
Se1 Se   4 h 0.27390 0.23400 0.12800 1.00000
Se2 Se   4 h 0.22890 0.23000 0.63730 1.00000
