data_[Cs8Mo4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6883]
_cell_length_b [7.5386]
_cell_length_c [13.4481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2MoSe4]
_chemical_formula_sum '[Cs8 Mo4 Se16]'
_cell_volume [1083.5734]
_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  0.0431  0.2500  0.8366  1
  Cs  Cs1  4  0.1579  0.7500  0.6126  1
  Mo  Mo2  4  0.2487  0.7500  0.9285  1
  Se  Se3  8  0.1579  0.5011  0.3600  1
  Se  Se4  4  0.0341  0.7500  0.8925  1
  Se  Se5  4  0.2192  0.2500  0.6000  1
]