data_[Li6Er2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0263]
_cell_length_b [7.1155]
_cell_length_c [12.8717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3ErBr6]
_chemical_formula_sum '[Li6 Er2 Br12]'
_cell_volume [539.0988]
_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
[
  Li  Li0  4  0.2529  0.5231  0.2674  1.0
  Li  Li1  2  0.5000  0.0000  0.5000  1.0
  Er  Er2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1021  0.6030  0.7366  1.0
  Br  Br4  4  0.2511  0.1719  0.5900  1.0
  Br  Br5  4  0.3994  0.6793  0.5600  1.0
]