data_[Sc12Te2As4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2250]
_cell_length_b [3.9269]
_cell_length_c [7.8697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6TeAs2Se3]
_chemical_formula_sum '[Sc12 Te2 As4 Se6]'
_cell_volume [517.6617]
_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  4  0.0081  0.0000  0.2771  1.0
  Sc  Sc1  4  0.1724  0.5000  0.5777  1.0
  Sc  Sc2  4  0.1768  0.5000  0.1059  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1673  0.0000  0.3356  1.0
  Se  Se5  4  0.1617  0.0000  0.8353  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]