data_CrP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.55
_cell_angle_alpha   90.35
_cell_angle_beta   90.35
_cell_angle_gamma   44.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Se
_chemical_formula_sum   'Cr1 P2 Se1'
_cell_volume   66.96
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.25  0.0  0.83  1.0
  P  P2  1  0.36  0.0  0.72  1.0
  Se  Se3  1  0.8  0.0  0.77  1.0

data_CrP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.13
_cell_length_c   5.55
_cell_angle_alpha   90.35
_cell_angle_beta   90.0
_cell_angle_gamma   112.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2Se
_chemical_formula_sum   'Cr1 P2 Se1'
_cell_volume   66.96
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.64  0.28  1.0
  P  P2  1  0.0  0.75  0.17  1.0
  Se  Se3  1  0.0  0.2  0.23  1.0

Cr P P Se