data_[Li4Er2Br12]
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 [6.9283]
_cell_length_b [6.2614]
_cell_length_c [13.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2ErBr6]
_chemical_formula_sum '[Li4 Er2 Br12]'
_cell_volume [520.9122]
_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  0.1888  0.5337  0.1776  1
  Er  Er1  2  0.5000  0.0000  0.5000  1
  Br  Br2  4  0.1506  0.6875  0.8153  1
  Br  Br3  4  0.1769  0.2287  0.5210  1
  Br  Br4  4  0.4781  0.7044  0.6456  1
]