data_[Li6Er9Mg21]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0071]
_cell_length_b [6.0071]
_cell_length_c [27.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Er3Mg7]
_chemical_formula_sum '[Li6 Er9 Mg21]'
_cell_volume [874.3893]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3338  1
  Er  Er1  6  0.0000  0.0000  0.1404  1
  Er  Er2  3  0.0000  0.0000  0.0000  1
  Mg  Mg3  18  0.0047  0.5023  0.9193  1
  Mg  Mg4  3  -0.0000  -0.0000  0.5000  1
]