data_[Li2Er2Mg22]
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 [C2/m]
_cell_length_a [5.8611]
_cell_length_b [14.3467]
_cell_length_c [7.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiErMg11]
_chemical_formula_sum '[Li2 Er2 Mg22]'
_cell_volume [605.4383]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Er  Er1  2  0.0000  0.0000  0.0000  1
  Mg  Mg2  8  0.0981  0.3956  0.2135  1
  Mg  Mg3  8  0.1757  0.1737  0.3513  1
  Mg  Mg4  4  0.2500  0.2500  0.0000  1
  Mg  Mg5  2  0.0000  0.0000  0.5000  1
]