data_MgTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiV2
_chemical_formula_sum   'Mg1 Ti1 V2'
_cell_volume   63.78
_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  0.46  1.0
  Ti  Ti1  1  0.33  0.33  0.01  1.0
  V  V2  1  0.0  0.0  0.02  1.0
  V  V3  1  0.33  0.33  0.1  1.0

data_MgTiV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiV2
_chemical_formula_sum   'Mg2 Ti2 V4'
_cell_volume   127.56
_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  0.46  1.0
  Ti  Ti1  2  0.33  0.0  0.01  1.0
  V  V2  2  0.0  0.0  0.02  1.0
  V  V3  2  0.33  0.0  0.1  1.0

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