data_Cd2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2PSe
_chemical_formula_sum   'Cd2 P1 Se1'
_cell_volume   87.96
_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  0.83  1.0
  Cd  Cd1  1  1.0  0.0  0.37  1.0
  P  P2  1  0.0  0.0  0.42  1.0
  Se  Se3  1  1.0  0.0  0.18  1.0

data_Cd2PSe
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.99
_cell_length_b   4.44
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Cd2PSe
_chemical_formula_sum   'Cd4 P2 Se2'
_cell_volume   175.93
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.0  0.0  0.17  1.0
  Cd  Cd1  2  0.0  0.0  0.63  1.0
  P  P2  2  0.0  0.0  0.58  1.0
  Se  Se3  2  0.0  0.0  0.82  1.0

Cd Cd P Se