data_[Er12In2As4S6]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5720]
_cell_length_b [3.9743]
_cell_length_c [8.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6InAs2S3]
_chemical_formula_sum '[Er12 In2 As4 S6]'
_cell_volume [553.9976]
_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  4  0.0014  0.0000  0.7321  1.0
  Er  Er1  4  0.1687  0.5000  0.5829  1.0
  Er  Er2  4  0.1717  0.5000  0.0860  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1666  0.0000  0.3344  1.0
  S  S5  4  0.1686  0.0000  0.8313  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]