data_Mn2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.66
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoIr
_chemical_formula_sum   'Mn2 Mo1 Ir1'
_cell_volume   52.51
_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
  Mn  Mn1  1  0.24  0.83  0.98  1.0
  Mn  Mn2  1  0.27  0.83  0.43  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.93  0.0  0.7  1.0

data_Mn2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.66
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2MoIr
_chemical_formula_sum   'Mn2 Mo1 Ir1'
_cell_volume   52.51
_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
  Mn  Mn0  1  0.24  0.83  0.98  1.0
  Mn  Mn1  1  0.27  0.83  0.43  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.93  0.0  0.7  1.0

Mn Mn Mo Ir
Mn Mn Mo Ir 0 2 o + + 0 3 - + o 1 3 - + o 2 3 - o - 