data_CrP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP3
_chemical_formula_sum   'Cr2 P6'
_cell_volume   156.81
_cell_formula_units_Z   2
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  0.95  0.97  1.0
  Cr  Cr1  1  0.42  0.98  0.9  1.0
  P  P2  1  0.0  0.64  0.9  1.0
  P  P3  1  0.14  0.61  0.9  1.0
  P  P4  1  0.86  0.61  0.9  1.0
  P  P5  1  0.42  0.29  0.97  1.0
  P  P6  1  0.28  0.32  0.97  1.0
  P  P7  1  0.56  0.32  0.97  1.0

data_CrP3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.86
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrP3
_chemical_formula_sum   'Cr2 P6'
_cell_volume   156.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.47  0.21  0.51  1.0
  P  P1  2  0.47  0.65  0.15  1.0
  P  P2  2  0.47  0.79  0.17  1.0
  P  P3  2  0.47  0.93  0.15  1.0

Cr Cr P P P P P P