data_[Sc12Sb10Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1437]
_cell_length_b [12.3418]
_cell_length_c [7.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Sb5Se]
_chemical_formula_sum '[Sc12 Sb10 Se2]'
_cell_volume [592.3533]
_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  8  0.2437  0.1628  0.2440  1
  Sc  Sc1  4  0.2419  0.0000  0.7494  1
  Sb  Sb2  4  0.0000  0.1705  0.5000  1
  Sb  Sb3  4  0.0000  0.3343  0.0000  1
  Sb  Sb4  2  0.0000  0.5000  0.5000  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]