data_[Er2In2S6]
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 [6.7527]
_cell_length_b [4.0416]
_cell_length_c [10.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErInS3]
_chemical_formula_sum '[Er2 In2 S6]'
_cell_volume [282.9004]
_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  0.0071  0.2500  0.8341  1.0
  In  In1  2  0.4701  0.2500  0.2988  1.0
  S  S2  2  0.1834  0.7500  0.7316  1.0
  S  S3  2  0.2112  0.2500  0.0805  1.0
  S  S4  2  0.3154  0.7500  0.3799  1.0
]