data_[Cs6As2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.8977]
_cell_length_b [7.6642]
_cell_length_c [7.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3AsS4]
_chemical_formula_sum '[Cs6 As2 S8]'
_cell_volume [662.4162]
_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  0.2259  0.3646  0.9691  1.0
  Cs  Cs1  2  0.0000  0.0346  0.5237  1.0
  As  As2  2  0.0000  0.8330  0.0048  1.0
  S  S3  4  0.1672  0.8019  0.8518  1.0
  S  S4  2  0.0000  0.0996  0.1015  1.0
  S  S5  2  0.0000  0.6415  0.2130  1.0
]