data_[Ti20Ga8As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7340]
_cell_length_b [6.7340]
_cell_length_c [11.4588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti5Ga2As]
_chemical_formula_sum '[Ti20 Ga8 As4]'
_cell_volume [519.6243]
_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  16  0.1603  0.3397  0.3433  1.0
  Ti  Ti1  4  0.0000  0.0000  0.0000  1.0
  Ga  Ga2  8  0.1365  0.3635  0.0000  1.0
  As  As3  4  0.0000  0.0000  0.2500  1.0
]