data_TaTi2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.79
_cell_angle_alpha   99.92
_cell_angle_beta   99.92
_cell_angle_gamma   118.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2V
_chemical_formula_sum   'Ta1 Ti2 V1'
_cell_volume   65.72
_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
  Ta  Ta0  1  0.73  0.0  0.0  1.0
  Ti  Ti1  1  0.9  0.71  0.31  1.0
  Ti  Ti2  1  0.9  0.29  0.31  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_TaTi2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.23
_cell_length_c   5.33
_cell_angle_alpha   116.31
_cell_angle_beta   99.92
_cell_angle_gamma   100.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2V
_chemical_formula_sum   'Ta1 Ti2 V1'
_cell_volume   65.72
_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
  Ta  Ta0  1  0.0  0.0  0.73  1.0
  Ti  Ti1  1  0.02  0.71  0.61  1.0
  Ti  Ti2  1  0.6  0.29  0.19  1.0
  V  V3  1  0.0  0.0  0.0  1.0

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