data_[Cs6Sc2Cr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8801]
_cell_length_b [11.9162]
_cell_length_c [8.4565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Sc(CrSe3)2]
_chemical_formula_sum '[Cs6 Sc2 Cr4 Se12]'
_cell_volume [667.2286]
_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
[
  Cs  Cs0  4  0.0000  0.1636  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr3  4  0.0000  0.3333  0.0000  1.0
  Se  Se4  8  0.2296  0.1737  0.1678  1.0
  Se  Se5  4  0.2082  0.5000  0.1665  1.0
]