data_[Ti6Mn2Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.9176]
_cell_length_b [5.8254]
_cell_length_c [4.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3MnIr4]
_chemical_formula_sum '[Ti6 Mn2 Ir8]'
_cell_volume [237.6629]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.2500  0.0000  0.5704  1
  Ti  Ti2  2  0.2500  0.5000  0.5936  1
  Mn  Mn3  2  0.0000  0.5000  0.0000  1
  Ir  Ir4  4  0.0000  0.2485  0.5000  1
  Ir  Ir5  4  0.2500  0.2534  0.0907  1
]