data_[Er12Ge2Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  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 [6.8937]
_cell_length_b [11.9081]
_cell_length_c [6.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GeSe2S3]
_chemical_formula_sum '[Er12 Ge2 Se4 S6]'
_cell_volume [534.9097]
_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  8  0.2488  0.1612  0.2640  1.0
  Er  Er1  4  0.2347  0.0000  0.7368  1.0
  Ge  Ge2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0000  0.3335  0.0000  1.0
  S  S4  4  0.0000  0.1695  0.5000  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]