data_[Li1Er1U2S6]
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
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [6.1736]
_cell_length_b [6.1736]
_cell_length_c [6.5717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiEr(US3)2]
_chemical_formula_sum '[Li1 Er1 U2 S6]'
_cell_volume [250.4722]
_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  0.0000  0.0000  0.5408  1
  Er  Er1  1  0.5000  0.5000  0.5700  1
  U  U2  2  0.0000  0.5000  0.9903  1
  S  S3  4  0.2408  0.2408  0.7528  1
  S  S4  1  0.0000  0.0000  0.1744  1
  S  S5  1  0.5000  0.5000  0.1697  1
]