data_[Cs2Er10S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2522]
_cell_length_b [3.9661]
_cell_length_c [9.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsEr5S8]
_chemical_formula_sum '[Cs2 Er10 S16]'
_cell_volume [758.4282]
_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  2  0.0000  0.5000  0.5000  1
  Er  Er1  4  0.1566  0.5000  0.9523  1
  Er  Er2  4  0.2035  0.5000  0.3392  1
  Er  Er3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.0792  0.5000  0.1435  1
  S  S5  4  0.0822  0.0000  0.8166  1
  S  S6  4  0.1706  0.0000  0.4889  1
  S  S7  4  0.2297  0.0000  0.1464  1
]