data_Mn2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.62
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   34.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrOs
_chemical_formula_sum   'Mn2 Ir1 Os1'
_cell_volume   52.12
_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  0.54  0.0  0.41  1.0
  Mn  Mn2  1  0.28  0.0  0.13  1.0
  Ir  Ir0  1  0.91  0.0  0.27  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Mn2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.52
_cell_length_c   4.62
_cell_angle_alpha   99.76
_cell_angle_beta   90.0
_cell_angle_gamma   107.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrOs
_chemical_formula_sum   'Mn2 Ir1 Os1'
_cell_volume   52.12
_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  0.0  0.46  0.59  1.0
  Mn  Mn1  1  0.0  0.72  0.87  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.09  0.73  1.0

Mn Mn Ir Os
Mn Mn Ir Os 0 1 o o o 0 2 o o o 1 3 o o o 2 3 + o o 