data_[Ti2Nb8Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1077]
_cell_length_b [5.4384]
_cell_length_c [7.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti(Nb2Ga)2]
_chemical_formula_sum '[Ti2 Nb8 Ga4]'
_cell_volume [246.5309]
_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  2  0.3229  0.2500  0.2517  1
  Nb  Nb1  4  0.2211  0.5013  0.5724  1
  Nb  Nb2  2  0.1039  0.7500  0.8891  1
  Nb  Nb3  2  0.4871  0.2500  0.9734  1
  Ga  Ga4  2  0.0453  0.2500  0.8108  1
  Ga  Ga5  2  0.3915  0.7500  0.3341  1
]