data_MgZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTi2
_chemical_formula_sum   'Mg1 Zr1 Ti2'
_cell_volume   79.72
_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  0.9  1.0
  Zr  Zr3  1  0.48  0.48  0.31  1.0
  Ti  Ti1  1  0.48  0.48  0.23  1.0
  Ti  Ti2  1  0.0  0.0  0.15  1.0

data_MgZrTi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   9.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZrTi2
_chemical_formula_sum   'Mg2 Zr2 Ti4'
_cell_volume   159.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Zr  Zr1  2  0.48  0.0  0.31  1.0
  Ti  Ti2  2  0.0  0.0  0.15  1.0
  Ti  Ti3  2  0.48  0.0  0.23  1.0

Mg Zr Ti Ti