data_[Zr12Ga24Fe12]
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 [Pnma]
_cell_length_a [9.9944]
_cell_length_b [8.4284]
_cell_length_c [9.0022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrGa2Fe]
_chemical_formula_sum '[Zr12 Ga24 Fe12]'
_cell_volume [758.3140]
_cell_formula_units_Z [12]
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  8  0.0465  0.5247  0.8301  1
  Zr  Zr1  4  0.1805  0.2500  0.3381  1
  Ga  Ga2  8  0.1825  0.5819  0.3295  1
  Ga  Ga3  4  0.0949  0.2500  0.6404  1
  Ga  Ga4  4  0.1046  0.7500  0.6083  1
  Ga  Ga5  4  0.1209  0.7500  0.0642  1
  Ga  Ga6  4  0.1319  0.2500  0.0199  1
  Fe  Fe7  8  0.2450  0.0017  0.5815  1
  Fe  Fe8  4  0.0000  0.0000  0.5000  1
]