data_[Cs4Er4Zn4Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Er  1.2400  1.7500  1.0300
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0336]
_cell_length_b [15.8252]
_cell_length_c [10.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsErZnSeS2]
_chemical_formula_sum '[Cs4 Er4 Zn4 Se4 S8]'
_cell_volume [686.0772]
_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  0.0000  0.2516  0.2500  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Zn  Zn2  4  0.0000  0.4614  0.7500  1
  Se  Se3  4  0.0000  0.0601  0.7500  1
  S  S4  8  0.0000  0.3901  0.5619  1
]