data_[Sc12Sb4As2Se6]
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
  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 [17.4527]
_cell_length_b [3.9653]
_cell_length_c [7.9896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Sb2AsSe3]
_chemical_formula_sum '[Sc12 Sb4 As2 Se6]'
_cell_volume [537.9675]
_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  0.0022  0.0000  0.7648  1.0
  Sc  Sc1  4  0.1586  0.5000  0.0717  1.0
  Sc  Sc2  4  0.1594  0.5000  0.5941  1.0
  Sb  Sb3  4  0.1685  0.0000  0.3374  1.0
  As  As4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1682  0.0000  0.8375  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]