data_[Cs8Mo4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1921]
_cell_length_b [7.3025]
_cell_length_c [12.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MoS4]
_chemical_formula_sum '[Cs8 Mo4 S16]'
_cell_volume [962.6527]
_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  0.0345  0.7500  0.8305  1
  Cs  Cs1  4  0.1556  0.2500  0.6015  1
  Mo  Mo2  4  0.2472  0.2500  0.9213  1
  S  S3  8  0.1664  0.5065  0.3510  1
  S  S4  4  0.0345  0.2500  0.8952  1
  S  S5  4  0.2089  0.7500  0.5868  1
]