data_[Ba1Er1Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7195]
_cell_length_b [7.0173]
_cell_length_c [7.8053]
_cell_angle_alpha [115.5356]
_cell_angle_beta [91.4806]
_cell_angle_gamma [116.7222]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaEr(TeS3)2]
_chemical_formula_sum '[Ba1 Er1 Te2 S6]'
_cell_volume [285.3928]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.4884  0.9784  0.4746  1.0
  Er  Er1  1  0.9959  0.0212  0.0317  1.0
  Te  Te2  1  0.1831  0.4187  0.6619  1.0
  Te  Te3  1  0.7079  0.4094  0.1152  1.0
  S  S4  1  0.0403  0.4535  0.2943  1.0
  S  S5  1  0.2702  0.2286  0.8260  1.0
  S  S6  1  0.4298  0.2918  0.2983  1.0
  S  S7  1  0.5876  0.9378  0.8665  1.0
  S  S8  1  0.8894  0.8957  0.3157  1.0
  S  S9  1  0.9195  0.5399  0.8132  1.0
]