data_TiMnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   124.28
_cell_angle_beta   124.28
_cell_angle_gamma   82.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnIr2
_chemical_formula_sum   'Ti1 Mn1 Ir2'
_cell_volume   58.75
_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  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.0  0.36  1.0
  Ir  Ir0  1  0.09  0.0  0.68  1.0
  Ir  Ir1  1  0.0  0.09  0.68  1.0

data_TiMnIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   131.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMnIr2
_chemical_formula_sum   'Ti2 Mn2 Ir4'
_cell_volume   117.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.36  1.0
  Ir  Ir2  4  0.45  0.45  0.59  1.0

Ti Mn Ir Ir