data_[Er12In4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6396]
_cell_length_b [13.3204]
_cell_length_c [6.5667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3InS6]
_chemical_formula_sum '[Er12 In4 S24]'
_cell_volume [930.6569]
_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  0.1866  0.0985  0.9825  1.0
  Er  Er1  4  0.0000  0.4049  0.8938  1.0
  In  In2  4  0.0000  0.2020  0.5071  1.0
  S  S3  8  0.1627  0.4685  0.1862  1.0
  S  S4  8  0.1733  0.2732  0.7156  1.0
  S  S5  4  0.0000  0.0327  0.6795  1.0
  S  S6  4  0.0000  0.2199  0.1363  1.0
]