data_[Cs2Sc2Cu2S6]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1536]
_cell_length_b [3.8271]
_cell_length_c [9.6693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsScCuS3]
_chemical_formula_sum '[Cs2 Sc2 Cu2 S6]'
_cell_volume [308.8848]
_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  2  0.2222  0.7500  0.2496  1.0
  Sc  Sc1  2  0.3298  0.2500  0.8642  1.0
  Cu  Cu2  2  0.0809  0.7500  0.6099  1.0
  S  S3  2  0.1355  0.7500  0.8627  1.0
  S  S4  2  0.1887  0.2500  0.5580  1.0
  S  S5  2  0.4837  0.2500  0.1521  1.0
]