data_[Li12Ca4Mg8]
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 [Cmcm]
_cell_length_a [10.6125]
_cell_length_b [9.2020]
_cell_length_c [6.1482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li3CaMg2]
_chemical_formula_sum '[Li12 Ca4 Mg8]'
_cell_volume [600.4142]
_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  8  0.1507  0.2657  0.7500  1
  Li  Li1  4  0.0000  0.0094  0.7500  1
  Ca  Ca2  4  0.0000  0.3407  0.2500  1
  Mg  Mg3  8  0.2322  0.0000  0.0000  1
]