data_Li2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgZr
_chemical_formula_sum   'Li2 Mg1 Zr1'
_cell_volume   81.35
_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  1  0.6  0.83  0.46  1.0
  Li  Li1  1  0.6  0.17  0.46  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.21  0.0  0.0  1.0

data_Li2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   107.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgZr
_chemical_formula_sum   'Li2 Mg1 Zr1'
_cell_volume   81.35
_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  1  0.46  0.6  0.17  1.0
  Li  Li1  1  0.46  0.6  0.83  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.21  0.0  1.0

Li Li Mg Zr