data_[Li4Ca12Mg4]
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 [C2/m]
_cell_length_a [20.2132]
_cell_length_b [3.8209]
_cell_length_c [8.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa3Mg]
_chemical_formula_sum '[Li4 Ca12 Mg4]'
_cell_volume [669.0711]
_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  4  0.2091  0.0000  0.8854  1
  Ca  Ca1  4  0.0899  0.5000  0.0047  1
  Ca  Ca2  4  0.0979  0.5000  0.5835  1
  Ca  Ca3  4  0.2024  0.0000  0.3246  1
  Mg  Mg4  4  0.0199  0.0000  0.2678  1
]