data_[Li3Mg3Zr6]
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 [R3m]
_cell_length_a [3.1694]
_cell_length_b [3.1694]
_cell_length_c [31.4747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMgZr2]
_chemical_formula_sum '[Li3 Mg3 Zr6]'
_cell_volume [273.8122]
_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  3  0.0000  0.0000  0.2534  1
  Mg  Mg1  3  0.0000  0.0000  0.0019  1
  Zr  Zr2  3  0.0000  0.0000  0.4213  1
  Zr  Zr3  3  0.0000  0.0000  0.8343  1
]