data_[Li40Ca4Mg8]
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 [Fmmm]
_cell_length_a [5.8543]
_cell_length_b [14.0348]
_cell_length_c [14.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Li10CaMg2]
_chemical_formula_sum '[Li40 Ca4 Mg8]'
_cell_volume [1176.3786]
_cell_formula_units_Z [4]
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  16  0.0000  0.1071  0.3915  1.0
  Li  Li1  16  0.0000  0.1791  0.1776  1.0
  Li  Li2  8  0.2500  0.0000  0.2500  1.0
  Ca  Ca3  4  0.0000  0.0000  0.0000  1.0
  Mg  Mg4  8  0.2500  0.2500  0.0000  1.0
]