data_[Sc2Fe2Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.8352]
_cell_length_b [3.8304]
_cell_length_c [12.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScFeTe2]
_chemical_formula_sum '[Sc2 Fe2 Te4]'
_cell_volume [190.5780]
_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  0.0000  0.0000  0.6929  1
  Fe  Fe1  2  0.5000  0.0000  0.4959  1
  Te  Te2  2  0.0000  0.0000  0.0230  1
  Te  Te3  2  0.5000  0.0000  0.2882  1
]