data_[Er12Ge2Te4S6]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0592]
_cell_length_b [12.1772]
_cell_length_c [7.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GeTe2S3]
_chemical_formula_sum '[Er12 Ge2 Te4 S6]'
_cell_volume [572.2059]
_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  0.2457  0.1547  0.2765  1
  Er  Er1  4  0.2136  0.0000  0.7220  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.3348  0.0000  1
  S  S4  4  0.0000  0.1751  0.5000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]