data_[Er12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6392]
_cell_length_b [13.3437]
_cell_length_c [6.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3TlS6]
_chemical_formula_sum '[Er12 Tl4 S24]'
_cell_volume [938.8906]
_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  0.1871  0.0979  0.0170  1.0
  Er  Er1  4  0.0000  0.4065  0.1073  1.0
  Tl  Tl2  4  0.0000  0.2021  0.5010  1.0
  S  S3  8  0.1627  0.4677  0.8146  1.0
  S  S4  8  0.1756  0.2746  0.2774  1.0
  S  S5  4  0.0000  0.0295  0.3121  1.0
  S  S6  4  0.0000  0.2213  0.8763  1.0
]