data_Cr2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.5
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   94.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PSe
_chemical_formula_sum   'Cr2 P1 Se1'
_cell_volume   57.33
_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
  Cr  Cr0  1  0.49  0.0  0.03  1.0
  Cr  Cr1  1  0.89  0.25  0.09  1.0
  P  P2  1  0.92  0.0  0.3  1.0
  Se  Se3  1  0.74  0.25  0.82  1.0

data_Cr2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.11
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PSe
_chemical_formula_sum   'Cr2 P1 Se1'
_cell_volume   57.33
_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
  Cr  Cr0  1  0.11  0.91  0.75  1.0
  Cr  Cr1  1  0.51  0.97  0.0  1.0
  P  P2  1  0.08  0.7  0.0  1.0
  Se  Se3  1  0.26  0.18  0.75  1.0

Cr Cr P Se