data_CdCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   2.88
_cell_angle_alpha   91.71
_cell_angle_beta   91.71
_cell_angle_gamma   107.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Se
_chemical_formula_sum   'Cd1 Cu2 Se1'
_cell_volume   66.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cd  Cd0  1  0.91  0.0  0.0  1.0
  Cu  Cu1  1  0.39  0.98  0.44  1.0
  Cu  Cu2  1  0.39  0.02  0.44  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_CdCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   107.23
_cell_angle_beta   91.71
_cell_angle_gamma   91.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Se
_chemical_formula_sum   'Cd1 Cu2 Se1'
_cell_volume   66.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cd  Cd0  1  0.0  0.91  0.0  1.0
  Cu  Cu1  1  0.44  0.39  0.02  1.0
  Cu  Cu2  1  0.44  0.39  0.98  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Cd Cu Cu Se
Cd Cu Cu Se 0 3 + o o 1 2 o + o 