data_[Li2Er1Pa1S4]
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
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6314]
_cell_length_b [3.8286]
_cell_length_c [6.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2ErPaS4]
_chemical_formula_sum '[Li2 Er1 Pa1 S4]'
_cell_volume [161.3215]
_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
  Li  Li1  1  0.5000  0.5000  0.0000  1
  Er  Er2  1  0.0000  0.0000  0.0000  1
  Pa  Pa3  1  0.0000  0.5000  0.5000  1
  S  S4  2  0.2529  0.5000  0.2508  1
  S  S5  2  0.2591  0.0000  0.7582  1
]