data_[Ti6Ga8Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4868]
_cell_length_b [5.4313]
_cell_length_c [5.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti3Ga4Mo]
_chemical_formula_sum '[Ti6 Ga8 Mo2]'
_cell_volume [250.5849]
_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  4  0.2500  0.7381  0.5618  1.0
  Ti  Ti1  2  0.0000  0.9710  0.2841  1.0
  Ga  Ga2  4  0.2366  0.2401  0.5604  1.0
  Ga  Ga3  2  0.0000  0.0139  0.7924  1.0
  Ga  Ga4  2  0.0000  0.4785  0.3295  1.0
  Mo  Mo5  2  0.0000  0.5195  0.8346  1.0
]