data_[Cs6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.7417]
_cell_length_b [14.7703]
_cell_length_c [7.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CsAs]
_chemical_formula_sum '[Cs6 As6]'
_cell_volume [615.4469]
_cell_formula_units_Z [6]
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  0.2051  0.6673  1.0
  Cs  Cs1  2  0.0000  0.5000  0.8508  1.0
  As  As2  4  0.0000  0.1349  0.1630  1.0
  As  As3  2  0.0000  0.0000  0.9905  1.0
]