data_CdCuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.55
_cell_length_c   3.08
_cell_angle_alpha   78.14
_cell_angle_beta   74.88
_cell_angle_gamma   26.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuSe
_chemical_formula_sum   'Cd1 Cu1 Se1'
_cell_volume   58.56
_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  0.04  0.31  0.31  1.0
  Cu  Cu1  1  0.04  0.31  0.42  1.0
  Se  Se2  1  0.04  0.31  0.72  1.0

data_CdCuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.07
_cell_length_b   12.45
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   131.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdCuSe
_chemical_formula_sum   'Cd2 Cu2 Se2'
_cell_volume   117.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.0  0.65  1.0
  Cu  Cu1  2  0.23  0.0  0.54  1.0
  Se  Se2  2  0.43  0.5  0.24  1.0

Cd Cu Se