data_CdCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   133.88
_cell_angle_beta   128.74
_cell_angle_gamma   71.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Se
_chemical_formula_sum   'Cd1 Cu2 Se1'
_cell_volume   67.21
_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  0.0  0.03  1.0
  Cu  Cu1  1  0.94  0.0  0.97  1.0
  Cu  Cu2  1  0.0  0.15  0.06  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   3.89
_cell_length_b   4.29
_cell_length_c   4.96
_cell_angle_alpha   115.63
_cell_angle_beta   113.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Se
_chemical_formula_sum   'Cd1 Cu2 Se1'
_cell_volume   67.21
_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  0.97  0.97  0.97  1.0
  Cu  Cu1  1  0.94  0.09  0.09  1.0
  Cu  Cu2  1  0.97  0.03  0.97  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 o 0 1 - o - 0 2 o o o 1 3 + o + 1 2 + o + 2 3 o o o 