data_[Ga2Fe12Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9020]
_cell_length_b [4.9418]
_cell_length_c [6.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaFe6Si]
_chemical_formula_sum '[Ga2 Fe12 Si2]'
_cell_volume [212.0752]
_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
[
  Ga  Ga0  2  0.0000  0.0000  0.0000  1
  Fe  Fe1  8  0.2041  0.2652  0.3056  1
  Fe  Fe2  4  0.1265  0.5000  0.9114  1
  Si  Si3  2  0.0000  0.5000  0.5000  1
]