data_[Li1Er1I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4950]
_cell_length_b [4.3397]
_cell_length_c [7.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiErI4]
_chemical_formula_sum '[Li1 Er1 I4]'
_cell_volume [252.2789]
_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
[
  Li  Li0  1  0.5000  0.0000  0.5000  1.0
  Er  Er1  1  0.0000  0.5000  0.5000  1.0
  I  I2  2  0.2171  0.0000  0.7300  1.0
  I  I3  2  0.2777  0.5000  0.2888  1.0
]