data_Ba2VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   5.29
_cell_angle_alpha   111.57
_cell_angle_beta   111.57
_cell_angle_gamma   31.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VNi
_chemical_formula_sum   'Ba2 V1 Ni1'
_cell_volume   123.94
_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  0.1  0.0  0.05  1.0
  Ba  Ba1  1  0.61  0.0  0.56  1.0
  V  V3  1  0.54  0.0  0.61  1.0
  Ni  Ni2  1  0.96  0.0  0.11  1.0

data_Ba2VNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.29
_cell_length_c   7.0
_cell_angle_alpha   111.57
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VNi
_chemical_formula_sum   'Ba2 V1 Ni1'
_cell_volume   123.94
_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  0.0  0.05  0.1  1.0
  Ba  Ba1  1  0.0  0.56  0.61  1.0
  V  V2  1  0.0  0.61  0.54  1.0
  Ni  Ni3  1  0.0  0.11  0.96  1.0

Ba Ba V Ni
Ba Ba V Ni 0 3 - o o 1 2 o o o 