data_[Li2Mg28Zr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.1895]
_cell_length_b [6.4216]
_cell_length_c [11.1213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiMg14Zr]
_chemical_formula_sum '[Li2 Mg28 Zr2]'
_cell_volume [727.6943]
_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  2  0.5000  0.0000  0.3369  1.0
  Mg  Mg1  8  0.2527  0.2480  0.9153  1.0
  Mg  Mg2  4  0.0000  0.2499  0.5834  1.0
  Mg  Mg3  4  0.2508  0.0000  0.6695  1.0
  Mg  Mg4  4  0.2549  0.0000  0.1678  1.0
  Mg  Mg5  4  0.5000  0.2429  0.5802  1.0
  Mg  Mg6  2  0.0000  0.0000  0.3335  1.0
  Mg  Mg7  2  0.0000  0.0000  0.8334  1.0
  Zr  Zr8  2  0.5000  0.0000  0.8333  1.0
]