data_[Cs4Sc4Te8]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0814]
_cell_length_b [11.0907]
_cell_length_c [8.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsScTe2]
_chemical_formula_sum '[Cs4 Sc4 Te8]'
_cell_volume [762.0255]
_cell_formula_units_Z [4]
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  0.2730  0.1204  0.2550  1.0
  Sc  Sc1  4  0.3177  0.3758  0.7543  1.0
  Te  Te2  4  0.0132  0.3214  0.3568  1.0
  Te  Te3  4  0.4033  0.4217  0.1512  1.0
]