data_[Er12In2S6]
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 [P2_1/m]
_cell_length_a [11.3256]
_cell_length_b [3.7287]
_cell_length_c [11.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er6InS3]
_chemical_formula_sum '[Er12 In2 S6]'
_cell_volume [490.2730]
_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  0.0828  0.7500  0.9035  1
  Er  Er1  2  0.1812  0.7500  0.2243  1
  Er  Er2  2  0.1835  0.2500  0.4708  1
  Er  Er3  2  0.2979  0.7500  0.7518  1
  Er  Er4  2  0.3719  0.2500  0.0463  1
  Er  Er5  2  0.4706  0.7500  0.3591  1
  In  In6  2  0.0489  0.2500  0.6745  1
  S  S7  2  0.1417  0.2500  0.0634  1
  S  S8  2  0.3643  0.7500  0.5477  1
  S  S9  2  0.4631  0.2500  0.8515  1
]