data_[Er12Sn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5675]
_cell_length_b [13.2069]
_cell_length_c [6.6625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3SnS6]
_chemical_formula_sum '[Er12 Sn4 S24]'
_cell_volume [929.8450]
_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  0.1876  0.1023  0.0156  1.0
  Er  Er1  4  0.0000  0.4048  0.1149  1.0
  Sn  Sn2  4  0.0000  0.1734  0.5049  1.0
  S  S3  8  0.1649  0.4690  0.8194  1.0
  S  S4  8  0.1669  0.2658  0.3013  1.0
  S  S5  4  0.0000  0.0091  0.2478  1.0
  S  S6  4  0.0000  0.2302  0.8745  1.0
]