data_[Li8Ca1Mg3]
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 [P3m1]
_cell_length_a [5.6506]
_cell_length_b [5.6506]
_cell_length_c [9.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li8CaMg3]
_chemical_formula_sum '[Li8 Ca1 Mg3]'
_cell_volume [257.5698]
_cell_formula_units_Z [1]
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  0.1637  0.8363  0.7611  1.0
  Li  Li1  3  0.5056  0.0112  0.2367  1.0
  Li  Li2  1  0.3333  0.6667  0.0036  1.0
  Li  Li3  1  0.3333  0.6667  0.5018  1.0
  Ca  Ca4  1  0.0000  0.0000  0.4356  1.0
  Mg  Mg5  1  0.0000  0.0000  0.0531  1.0
  Mg  Mg6  1  0.6667  0.3333  0.5796  1.0
  Mg  Mg7  1  0.6667  0.3333  0.9326  1.0
]