data_[Er4In8S16]
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 [Imma]
_cell_length_a [7.7972]
_cell_length_b [8.0975]
_cell_length_c [11.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Er(InS2)2]
_chemical_formula_sum '[Er4 In8 S16]'
_cell_volume [712.5451]
_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  4  0.0000  0.0000  0.5000  1
  In  In1  4  0.0000  0.2500  0.8660  1
  In  In2  4  0.2500  0.2500  0.2500  1
  S  S3  8  0.0000  0.0220  0.2577  1
  S  S4  8  0.2357  0.2500  0.4933  1
]