data_MoP2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   50.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Ir
_chemical_formula_sum   'Mo1 P2 Ir1'
_cell_volume   65.92
_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
  Mo  Mo1  1  0.0  0.0  0.65  1.0
  P  P2  1  0.27  0.0  0.72  1.0
  P  P3  1  0.0  0.0  0.19  1.0
  Ir  Ir0  1  0.27  0.0  0.21  1.0

data_MoP2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.33
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Ir
_chemical_formula_sum   'Mo1 P2 Ir1'
_cell_volume   65.92
_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
  Mo  Mo0  1  0.65  0.65  0.0  1.0
  P  P1  1  0.19  0.19  0.0  1.0
  P  P2  1  0.72  0.72  0.73  1.0
  Ir  Ir3  1  0.21  0.21  0.73  1.0

Mo P P Ir
Mo P P Ir 0 1 o o o 2 3 o o o 