data_9011302
_publ_section_title
;
 Klockmannite, CuSe: structure, properties and phase stability from ab initio
 modeling
 Locality: hypothetical structure calculated using DFT
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              437
_journal_page_last               447
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Cu Se2'
_chemical_name_mineral           Krutaite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.119
_cell_length_b                   6.119
_cell_length_c                   6.119
_cell_volume                     229.109
_exptl_crystal_density_diffrn    6.421
_[local]_cod_cif_authors_sg_H-M  'P a 3'
_cod_database_code               9011302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.00000 0.00000 0.00000
Se 0.39040 0.39040 0.39040
