data_MgTi2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2V
_chemical_formula_sum   'Mg1 Ti2 V1'
_cell_volume   68.55
_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
  Ti  Ti1  1  0.7  0.0  0.56  1.0
  Ti  Ti2  1  0.7  0.0  0.53  1.0
  V  V3  1  0.0  0.0  0.55  1.0

data_MgTi2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2V
_chemical_formula_sum   'Mg1 Ti2 V1'
_cell_volume   68.55
_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
  Ti  Ti1  1  0.7  0.0  0.53  1.0
  Ti  Ti2  1  0.7  0.0  0.56  1.0
  V  V3  1  0.0  0.0  0.55  1.0

Mg Ti Ti V
Mg Ti Ti V 0 0 o + o 0 0 + o o 1 2 o o o 1 3 + o o 2 3 + o o 