data_In(MoP)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In(MoP)3
_chemical_formula_sum   'In2 Mo6 P6'
_cell_volume   247.74
_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
  In  In0  1  0.99  0.3  0.37  1.0
  In  In1  1  0.0  0.6  0.12  1.0
  Mo  Mo2  1  0.39  0.26  0.37  1.0
  Mo  Mo3  1  0.22  0.18  0.37  1.0
  Mo  Mo4  1  0.35  0.47  0.37  1.0
  Mo  Mo5  1  0.59  0.65  0.12  1.0
  Mo  Mo6  1  0.76  0.73  0.12  1.0
  Mo  Mo7  1  0.64  0.43  0.12  1.0
  P  P8  1  0.76  0.17  0.37  1.0
  P  P9  1  0.27  0.74  0.37  1.0
  P  P10  1  0.98  0.9  0.37  1.0
  P  P11  1  0.23  0.74  0.12  1.0
  P  P12  1  0.72  0.16  0.12  1.0
  P  P13  1  0.01  0.01  0.12  1.0

data_In(MoP)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.5
_cell_length_b   7.98
_cell_length_c   7.98
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   In(MoP)3
_chemical_formula_sum   'In2 Mo6 P6'
_cell_volume   247.74
_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
  In  In0  2  0.12  0.49  0.85  1.0
  Mo  Mo1  2  0.12  0.73  0.72  1.0
  Mo  Mo2  2  0.12  0.85  0.02  1.0
  Mo  Mo3  2  0.12  0.9  0.81  1.0
  P  P4  2  0.12  0.26  0.72  1.0
  P  P5  2  0.12  0.48  0.45  1.0
  P  P6  2  0.12  0.77  0.29  1.0

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