data_[Zr12Ga4Ge8]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1538]
_cell_length_b [3.9291]
_cell_length_c [10.5717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3GaGe2]
_chemical_formula_sum '[Zr12 Ga4 Ge8]'
_cell_volume [463.2994]
_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  0.0435  0.2500  0.3812  1
  Zr  Zr1  4  0.1226  0.7500  0.9313  1
  Zr  Zr2  4  0.2148  0.2500  0.7089  1
  Ga  Ga3  4  0.1293  0.2500  0.1235  1
  Ge  Ge4  4  0.0125  0.7500  0.1970  1
  Ge  Ge5  4  0.1879  0.7500  0.4879  1
]