data_Mo3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   7.72
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3P
_chemical_formula_sum   'Mo12 P4'
_cell_volume   239.81
_cell_formula_units_Z   4
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  0.15  0.79  0.76  1.0
  Mo  Mo1  1  0.86  0.93  0.34  1.0
  Mo  Mo2  1  0.16  0.79  0.82  1.0
  Mo  Mo3  1  0.87  0.93  0.4  1.0
  Mo  Mo4  1  0.13  0.32  0.32  1.0
  Mo  Mo5  1  0.88  0.4  0.74  1.0
  Mo  Mo6  1  0.14  0.26  0.43  1.0
  Mo  Mo7  1  0.89  0.46  0.84  1.0
  Mo  Mo8  1  0.89  0.4  0.84  1.0
  Mo  Mo9  1  0.14  0.32  0.43  1.0
  Mo  Mo10  1  0.88  0.46  0.74  1.0
  Mo  Mo11  1  0.13  0.26  0.32  1.0
  P  P12  1  0.33  0.79  0.01  1.0
  P  P13  1  0.7  0.93  0.43  1.0
  P  P14  1  0.32  0.79  0.73  1.0
  P  P15  1  0.69  0.93  0.15  1.0

data_Mo3P
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.16
_cell_length_b   6.02
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mo3P
_chemical_formula_sum   'Mo12 P4'
_cell_volume   239.81
_cell_formula_units_Z   4
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  0.24  0.12  0.9  1.0
  Mo  Mo1  2  0.24  0.12  0.96  1.0
  Mo  Mo2  2  0.26  0.85  0.57  1.0
  Mo  Mo3  2  0.32  0.86  0.57  1.0
  Mo  Mo4  2  0.34  0.13  0.9  1.0
  Mo  Mo5  2  0.34  0.13  0.96  1.0
  P  P6  2  0.07  0.68  0.57  1.0
  P  P7  2  0.35  0.69  0.57  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo P P P P
Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo P P P P 0 2 o o o 0 12 o o + 0 14 o o o 1 3 o o o 1 13 o o o 1 15 o o o 2 12 o o + 2 14 o o o 3 13 o o o 3 15 o o o 4 11 o o o 5 10 o o o 6 9 o o o 7 8 o o o 12 14 o o - 13 15 o o o 