data_Ba2VSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   131.88
_cell_angle_beta   131.88
_cell_angle_gamma   70.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VSb
_chemical_formula_sum   'Ba2 V1 Sb1'
_cell_volume   126.52
_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
  Ba  Ba0  1  0.51  0.0  0.51  1.0
  Ba  Ba1  1  0.0  0.0  0.03  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.51  0.51  1.0

data_Ba2VSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.15
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VSb
_chemical_formula_sum   'Ba2 V1 Sb1'
_cell_volume   126.52
_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
  Ba  Ba0  1  0.03  0.03  0.03  1.0
  Ba  Ba1  1  0.51  0.01  0.01  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.01  0.51  0.01  1.0

Ba Ba V Sb
Ba Ba V Sb 0 2 o o o 0 2 + o + 0 1 o o o 0 1 + o + 1 2 o o o 1 3 o - - 1 3 o o o 2 3 o - - 2 3 o o o 