data_[Er12Si4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2915]
_cell_length_b [3.9852]
_cell_length_c [7.9744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6Si2SeS3]
_chemical_formula_sum '[Er12 Si4 Se2 S6]'
_cell_volume [536.1198]
_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
[
  Er  Er0  4  0.0038  0.0000  0.2629  1.0
  Er  Er1  4  0.1671  0.5000  0.5818  1.0
  Er  Er2  4  0.1701  0.5000  0.0935  1.0
  Si  Si3  4  0.1667  0.0000  0.3334  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1637  0.0000  0.8364  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]