data_[Ti4V12Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.7266]
_cell_length_b [13.4847]
_cell_length_c [4.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiV3Ga]
_chemical_formula_sum '[Ti4 V12 Ga4]'
_cell_volume [313.5395]
_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  4  0.0000  0.1797  0.7500  1
  V  V1  8  0.2420  0.1455  0.2500  1
  V  V2  4  0.0000  0.0000  0.0000  1
  Ga  Ga3  4  0.0000  0.4393  0.2500  1
]