data_Li2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   5.19
_cell_length_c   5.29
_cell_angle_alpha   90.0
_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   84.34
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.54  0.0  0.64  1.0
  Mg  Mg2  1  0.54  0.6  0.0  1.0
  Zr  Zr3  1  0.0  0.6  0.64  1.0

data_Li2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.19
_cell_length_c   5.29
_cell_angle_alpha   90.0
_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   84.34
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.54  0.0  0.64  1.0
  Mg  Mg2  1  0.54  0.6  0.0  1.0
  Zr  Zr3  1  -0.0  0.6  0.64  1.0

Li Li Mg Zr
Li Li Mg Zr 0 2 - - o 0 2 o - o 0 1 - o - 0 1 o o - 0 3 o - - 1 3 o - o 1 3 + - o 1 2 o - + 2 3 o o - 2 3 + o - 