data_MoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2
_chemical_formula_sum   'Mo2 P4'
_cell_volume   87.31
_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
  Mo  Mo0  1  0.58  0.42  0.5  1.0
  Mo  Mo1  1  0.58  0.58  0.17  1.0
  P  P2  1  0.58  0.29  0.5  1.0
  P  P3  1  0.58  0.37  0.5  1.0
  P  P4  1  0.58  0.63  0.17  1.0
  P  P5  1  0.58  0.71  0.17  1.0

data_MoP2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.16
_cell_length_b   4.66
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   104.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoP2
_chemical_formula_sum   'Mo2 P4'
_cell_volume   87.31
_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
  Mo  Mo0  2  0.42  0.33  0.42  1.0
  P  P1  2  0.29  0.33  0.29  1.0
  P  P2  2  0.37  0.33  0.37  1.0

Mo Mo P P P P
Mo Mo P P P P 0 3 o o o 1 4 o o o 2 3 o o o 4 5 o o o 