data_[Ti8Ga6Mo2]
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 [9.1823]
_cell_length_b [5.9162]
_cell_length_c [4.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ti4Ga3Mo]
_chemical_formula_sum '[Ti8 Ga6 Mo2]'
_cell_volume [258.4037]
_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  0.2427  0.1305  0.0307  1
  Ti  Ti1  2  0.0000  0.1307  0.5944  1
  Ti  Ti2  2  0.0000  0.8663  0.0954  1
  Ga  Ga3  4  0.2455  0.3749  0.5193  1
  Ga  Ga4  2  0.0000  0.6307  0.6094  1
  Mo  Mo5  2  0.0000  0.3918  0.1159  1
]