data_[Li51Ca3Mg3]
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 [R3m]
_cell_length_a [9.4526]
_cell_length_b [9.4526]
_cell_length_c [15.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li17CaMg]
_chemical_formula_sum '[Li51 Ca3 Mg3]'
_cell_volume [1217.5754]
_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  18  0.0316  0.3541  0.6652  1
  Li  Li1  9  0.1919  0.3838  0.8409  1
  Li  Li2  9  0.1974  0.3948  0.4736  1
  Li  Li3  9  0.2115  0.4230  0.1867  1
  Li  Li4  3  0.0000  0.0000  0.0814  1
  Li  Li5  3  0.0000  0.0000  0.9099  1
  Ca  Ca6  3  0.0000  0.0000  0.3372  1
  Mg  Mg7  3  0.0000  0.0000  0.6768  1
]