data_[Er6Tl2H2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1588]
_cell_length_b [3.9482]
_cell_length_c [8.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er3TlHS]
_chemical_formula_sum '[Er6 Tl2 H2 S2]'
_cell_volume [268.3870]
_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  0.1170  0.2500  0.8740  1.0
  Er  Er1  2  0.1802  0.7500  0.5394  1.0
  Er  Er2  2  0.4353  0.7500  0.1760  1.0
  Tl  Tl3  2  0.1758  0.2500  0.2543  1.0
  H  H4  2  0.0832  0.2500  0.6031  1.0
  S  S5  2  0.3432  0.7500  0.8520  1.0
]