data_BaVNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   132.7
_cell_angle_beta   132.7
_cell_angle_gamma   69.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVNi2
_chemical_formula_sum   'Ba1 V1 Ni2'
_cell_volume   70.75
_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  0.05  0.0  0.1  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.21  1.0
  Ni  Ni2  1  0.0  0.05  0.1  1.0

data_BaVNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.11
_cell_angle_alpha   113.65
_cell_angle_beta   113.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVNi2
_chemical_formula_sum   'Ba1 V1 Ni2'
_cell_volume   70.75
_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  0.05  0.05  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.05  0.1  0.05  1.0
  Ni  Ni3  1  0.21  0.21  0.21  1.0

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