data_[Li18Er6As12]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2269]
_cell_length_b [3.9934]
_cell_length_c [10.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3ErAs2]
_chemical_formula_sum '[Li18 Er6 As12]'
_cell_volume [640.7288]
_cell_formula_units_Z [6]
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  0.0484  0.0000  0.3394  1
  Li  Li1  4  0.1227  0.5000  0.2331  1
  Li  Li2  4  0.1827  0.5000  0.9909  1
  Li  Li3  4  0.2093  0.0000  0.4091  1
  Li  Li4  2  0.0000  0.5000  0.5000  1
  Er  Er5  4  0.1655  0.0000  0.7199  1
  Er  Er6  2  0.0000  0.0000  0.0000  1
  As  As7  4  0.0452  0.5000  0.8122  1
  As  As8  4  0.1423  0.5000  0.4993  1
  As  As9  4  0.1955  0.0000  0.1517  1
]