data_[Sc12Al2As4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  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 [17.0641]
_cell_length_b [3.8386]
_cell_length_c [7.9156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6AlAs2Se3]
_chemical_formula_sum '[Sc12 Al2 As4 Se6]'
_cell_volume [503.3157]
_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  0.0010  0.0000  0.2550  1.0
  Sc  Sc1  4  0.1670  0.5000  0.0896  1.0
  Sc  Sc2  4  0.1715  0.5000  0.5754  1.0
  Al  Al3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1659  0.0000  0.3323  1.0
  Se  Se5  4  0.1676  0.0000  0.8308  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]