data_Mg2ZrTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   132.28
_cell_angle_beta   132.28
_cell_angle_gamma   69.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTi
_chemical_formula_sum   'Mg2 Zr1 Ti1'
_cell_volume   82.45
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.17  0.0  0.2  1.0
  Zr  Zr3  1  0.0  0.17  0.2  1.0
  Ti  Ti2  1  0.0  0.0  0.39  1.0

data_Mg2ZrTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.36
_cell_angle_alpha   113.86
_cell_angle_beta   113.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTi
_chemical_formula_sum   'Mg2 Zr1 Ti1'
_cell_volume   82.45
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.2  0.03  0.03  1.0
  Zr  Zr2  1  0.03  0.2  0.03  1.0
  Ti  Ti3  1  0.39  0.39  0.39  1.0

Mg Mg Zr Ti