data_[Zr2Ga12Fe12]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9900]
_cell_length_b [8.4245]
_cell_length_c [8.5973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr(GaFe)6]
_chemical_formula_sum '[Zr2 Ga12 Fe12]'
_cell_volume [361.4207]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga1  4  0.0000  0.0000  0.3408  1.0
  Ga  Ga2  4  0.0000  0.3317  0.0000  1.0
  Ga  Ga3  4  0.0000  0.5000  0.3263  1.0
  Fe  Fe4  8  0.2500  0.2500  0.2500  1.0
  Fe  Fe5  4  0.0000  0.2549  0.5000  1.0
]