data_[Er2Tl2Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6504]
_cell_length_b [4.2313]
_cell_length_c [8.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErTlBr4]
_chemical_formula_sum '[Er2 Tl2 Br8]'
_cell_volume [472.7012]
_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  0.0000  0.0000  0.0000  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  Br  Br2  4  0.1164  0.5000  0.9109  1
  Br  Br3  4  0.1202  0.0000  0.3091  1
]