data_Ti2MnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.05
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   98.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnIr
_chemical_formula_sum   'Ti2 Mn1 Ir1'
_cell_volume   56.8
_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
  Ti  Ti2  1  0.96  0.03  0.22  1.0
  Ti  Ti3  1  0.05  0.03  0.86  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.54  1.0

data_Ti2MnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.05
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   98.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnIr
_chemical_formula_sum   'Ti2 Mn1 Ir1'
_cell_volume   56.8
_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
  Ti  Ti0  1  0.05  0.03  0.86  1.0
  Ti  Ti1  1  0.96  0.03  0.22  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.54  1.0

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