data_[Er12Ge4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5853]
_cell_length_b [13.2098]
_cell_length_c [6.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3GeS6]
_chemical_formula_sum '[Er12 Ge4 S24]'
_cell_volume [916.2658]
_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
[
  Er  Er0  8  0.1855  0.0989  0.9798  1.0
  Er  Er1  4  0.0000  0.4026  0.8972  1.0
  Ge  Ge2  4  0.0000  0.2005  0.5211  1.0
  S  S3  8  0.1622  0.4704  0.1876  1.0
  S  S4  8  0.1695  0.2685  0.7065  1.0
  S  S5  4  0.0000  0.0358  0.6769  1.0
  S  S6  4  0.0000  0.2178  0.1424  1.0
]