data_MnSi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.63
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi2Ir
_chemical_formula_sum   'Mn1 Si2 Ir1'
_cell_volume   50.56
_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  0.0  0.0  0.11  1.0
  Si  Si2  1  0.37  0.81  0.91  1.0
  Si  Si3  1  0.0  0.0  0.37  1.0
  Ir  Ir0  1  0.37  0.81  0.36  1.0

data_MnSi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.63
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSi2Ir
_chemical_formula_sum   'Mn1 Si2 Ir1'
_cell_volume   50.56
_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  0.0  0.11  1.0
  Si  Si1  1  0.0  0.0  0.37  1.0
  Si  Si2  1  0.37  0.81  0.91  1.0
  Ir  Ir3  1  0.37  0.81  0.36  1.0

Mn Si Si Ir
Mn Si Si Ir 0 1 o - - 0 2 o o o 2 3 o - o 