data_CdPtSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.68
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPtSe2
_chemical_formula_sum   'Cd1 Pt1 Se2'
_cell_volume   91.33
_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  0.35  0.0  0.14  1.0
  Pt  Pt1  1  0.19  0.84  0.93  1.0
  Se  Se2  1  0.98  0.0  0.35  1.0
  Se  Se3  1  0.65  0.84  0.41  1.0

data_CdPtSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.79
_cell_length_c   6.72
_cell_angle_alpha   103.18
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPtSe2
_chemical_formula_sum   'Cd1 Pt1 Se2'
_cell_volume   91.33
_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  0.65  0.86  1.0
  Pt  Pt1  1  0.16  0.81  0.07  1.0
  Se  Se2  1  0.0  0.02  0.65  1.0
  Se  Se3  1  0.16  0.35  0.59  1.0

Cd Pt Se Se
Cd Pt Se Se 0 1 o - - 2 3 o - o 