data_[Zr12Ga4Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9809]
_cell_length_b [3.8786]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3GaSi2]
_chemical_formula_sum '[Zr12 Ga4 Si8]'
_cell_volume [445.2999]
_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  0.0441  0.2500  0.3802  1
  Zr  Zr1  4  0.1220  0.7500  0.9296  1
  Zr  Zr2  4  0.2084  0.2500  0.7051  1
  Ga  Ga3  4  0.1307  0.2500  0.1236  1
  Si  Si4  4  0.0178  0.7500  0.1936  1
  Si  Si5  4  0.1894  0.7500  0.4879  1
]