data_[Li14Ca4Mg6]
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 [Cmmm]
_cell_length_a [4.0194]
_cell_length_b [37.0875]
_cell_length_c [3.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li7Ca2Mg3]
_chemical_formula_sum '[Li14 Ca4 Mg6]'
_cell_volume [582.0221]
_cell_formula_units_Z [2]
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  0.0000  0.0644  0.5000  1.0
  Li  Li1  4  0.0000  0.2739  0.5000  1.0
  Li  Li2  4  0.0000  0.4367  0.0000  1.0
  Li  Li3  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca4  4  0.0000  0.3591  0.5000  1.0
  Mg  Mg5  4  0.0000  0.2020  0.0000  1.0
  Mg  Mg6  2  0.0000  0.5000  0.5000  1.0
]