data_[Er2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4498]
_cell_length_b [3.8368]
_cell_length_c [11.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(SbS2)3]
_chemical_formula_sum '[Er2 Sb6 S12]'
_cell_volume [509.8097]
_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  2  0.3157  0.2500  0.9722  1.0
  Sb  Sb1  2  0.0912  0.7500  0.1560  1.0
  Sb  Sb2  2  0.1643  0.2500  0.5843  1.0
  Sb  Sb3  2  0.4739  0.7500  0.7148  1.0
  S  S4  2  0.1191  0.7500  0.4398  1.0
  S  S5  2  0.1245  0.7500  0.9558  1.0
  S  S6  2  0.2416  0.2500  0.1974  1.0
  S  S7  2  0.2879  0.7500  0.7922  1.0
  S  S8  2  0.3814  0.2500  0.5639  1.0
  S  S9  2  0.4613  0.7500  0.1023  1.0
]