data_[Sc2Zn4Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4601]
_cell_length_b [2.9848]
_cell_length_c [4.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ScZn2Fe]
_chemical_formula_sum '[Sc2 Zn4 Fe2]'
_cell_volume [124.3231]
_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
[
  Sc  Sc0  2  0.2377  0.0000  0.7051  1
  Zn  Zn1  2  0.0137  0.0000  0.0458  1
  Zn  Zn2  2  0.2617  0.5000  0.2177  1
  Fe  Fe3  2  0.4869  0.0000  0.5314  1
]