data_[Cs4Sc4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3340]
_cell_length_b [6.4106]
_cell_length_c [11.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsScSi]
_chemical_formula_sum '[Cs4 Sc4 Si4]'
_cell_volume [593.1304]
_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  2  0.3787  0.5000  0.0876  1
  Cs  Cs1  2  0.4484  0.0000  0.4871  1
  Sc  Sc2  2  0.0540  0.0000  0.7646  1
  Sc  Sc3  2  0.4758  0.0000  0.8120  1
  Si  Si4  4  0.2612  0.3177  0.7655  1
]