data_[Ti8Cr4Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7274]
_cell_length_b [5.3269]
_cell_length_c [5.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2CrGa3]
_chemical_formula_sum '[Ti8 Cr4 Ga12]'
_cell_volume [368.9613]
_cell_formula_units_Z [4]
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  0.1652  0.3767  0.5686  1
  Cr  Cr1  4  0.0000  0.1464  0.2500  1
  Ga  Ga2  8  0.1616  0.1210  0.0510  1
  Ga  Ga3  4  0.0000  0.3578  0.7500  1
]