data_MnP3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnP3Ir
_chemical_formula_sum   'Mn4 P12 Ir4'
_cell_volume   287.29
_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
  Mn  Mn4  1  0.19  0.19  0.19  1.0
  Mn  Mn5  1  0.7  0.41  0.89  1.0
  Mn  Mn6  1  0.41  0.89  0.7  1.0
  Mn  Mn7  1  0.89  0.7  0.41  1.0
  P  P8  1  0.14  0.54  0.8  1.0
  P  P9  1  0.16  0.06  0.09  1.0
  P  P10  1  0.46  0.84  0.5  1.0
  P  P11  1  0.44  0.76  0.8  1.0
  P  P12  1  0.8  0.14  0.54  1.0
  P  P13  1  0.09  0.16  0.06  1.0
  P  P14  1  0.5  0.46  0.84  1.0
  P  P15  1  0.8  0.44  0.76  1.0
  P  P16  1  0.54  0.8  0.14  1.0
  P  P17  1  0.06  0.09  0.16  1.0
  P  P18  1  0.84  0.5  0.46  1.0
  P  P19  1  0.76  0.8  0.44  1.0
  Ir  Ir0  1  0.72  0.72  0.72  1.0
  Ir  Ir1  1  0.58  0.88  0.02  1.0
  Ir  Ir2  1  0.88  0.02  0.58  1.0
  Ir  Ir3  1  0.02  0.58  0.88  1.0

data_MnP3Ir
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   MnP3Ir
_chemical_formula_sum   'Mn12 P36 Ir12'
_cell_volume   861.87
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Mn  Mn0  9  0.04  0.77  0.67  1.0
  Mn  Mn1  3  0.0  0.0  0.19  1.0
  P  P2  9  0.05  0.35  0.49  1.0
  P  P3  9  0.06  0.01  0.1  1.0
  P  P4  9  0.09  0.23  0.67  1.0
  P  P5  9  0.19  0.77  0.27  1.0
  Ir  Ir6  9  0.05  0.25  0.83  1.0
  Ir  Ir7  3  0.0  0.0  0.72  1.0

Mn Mn Mn Mn P P P P P P P P P P P P Ir Ir Ir Ir