data_[Ti16Mn2Ga4]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5688]
_cell_length_b [5.9854]
_cell_length_c [12.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti8MnGa2]
_chemical_formula_sum '[Ti16 Mn2 Ga4]'
_cell_volume [355.4330]
_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  8  0.0000  0.2333  0.3681  1.0
  Ti  Ti1  4  0.0000  0.0000  0.1788  1.0
  Ti  Ti2  4  0.0000  0.2589  0.0000  1.0
  Mn  Mn3  2  0.0000  0.5000  0.5000  1.0
  Ga  Ga4  4  0.0000  0.5000  0.1877  1.0
]