data_[Li12Ca2Mg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.8215]
_cell_length_b [6.8215]
_cell_length_c [11.1597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li6CaMg4]
_chemical_formula_sum '[Li12 Ca2 Mg8]'
_cell_volume [519.2950]
_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  8  0.1549  0.1549  0.4256  1
  Li  Li1  4  0.0000  0.5000  0.0000  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Mg  Mg3  8  0.2115  0.7885  0.2963  1
]