data_[Sc4Ga8Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1525]
_cell_length_b [9.8352]
_cell_length_c [6.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScGa2Fe]
_chemical_formula_sum '[Sc4 Ga8 Fe4]'
_cell_volume [258.7663]
_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
[
  Sc  Sc0  4  0.0000  0.0772  0.2500  1.0
  Ga  Ga1  8  0.0000  0.3674  0.0498  1.0
  Fe  Fe2  4  0.0000  0.2047  0.7500  1.0
]