data_YTi2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   128.92
_cell_angle_beta   128.92
_cell_angle_gamma   75.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2V
_chemical_formula_sum   'Y1 Ti2 V1'
_cell_volume   76.43
_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
  Y  Y3  1  0.0  0.18  0.01  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.18  0.0  0.01  1.0
  V  V2  1  0.0  0.0  0.01  1.0

data_YTi2V
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   127.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTi2V
_chemical_formula_sum   'Y2 Ti4 V2'
_cell_volume   152.85
_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
  Y  Y0  2  0.32  0.5  0.82  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.01  0.0  0.82  1.0
  V  V3  2  0.01  0.0  0.01  1.0

Y Ti Ti V
Y Ti Ti V 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 