data_[Li3Ca12Mg6]
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 [R-3m]
_cell_length_a [5.6746]
_cell_length_b [5.6746]
_cell_length_c [26.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li(Ca2Mg)2]
_chemical_formula_sum '[Li3 Ca12 Mg6]'
_cell_volume [732.0757]
_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  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  6  0.0000  0.0000  0.1286  1
  Ca  Ca2  6  0.0000  0.0000  0.3842  1
  Mg  Mg3  6  0.0000  0.0000  0.2575  1
]