data_MgTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61
_cell_length_b   9.61
_cell_length_c   9.61
_cell_angle_alpha   17.28
_cell_angle_beta   17.28
_cell_angle_gamma   17.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiZn2
_chemical_formula_sum   'Mg1 Ti1 Zn2'
_cell_volume   68.38
_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  0.12  1.0
  Ti  Ti1  1  0.0  0.0  0.23  1.0
  Zn  Zn2  1  0.0  0.0  0.06  1.0
  Zn  Zn3  1  0.0  0.0  0.18  1.0

data_MgTiZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   2.89
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiZn2
_chemical_formula_sum   'Mg2 Ti2 Zn4'
_cell_volume   136.77
_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  0.88  1.0
  Ti  Ti1  2  -0.0  0.0  0.77  1.0
  Zn  Zn2  2  -0.0  0.0  0.82  1.0
  Zn  Zn3  2  -0.0  0.0  0.94  1.0

Mg Ti Zn Zn
Mg Ti Zn Zn 0 2 o o o 0 3 o o o 1 3 o o o 