data_[Zr4Ti4Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2548]
_cell_length_b [3.8241]
_cell_length_c [10.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrTiGa2]
_chemical_formula_sum '[Zr4 Ti4 Ga8]'
_cell_volume [287.5586]
_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
[
  Zr  Zr0  4  0.2263  0.7500  0.1946  1.0
  Ti  Ti1  4  0.0483  0.2500  0.4064  1.0
  Ga  Ga2  4  0.0721  0.7500  0.8406  1.0
  Ga  Ga3  4  0.2093  0.2500  0.9825  1.0
]