data_Ba3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   117.02
_cell_angle_beta   117.02
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ni
_chemical_formula_sum   'Ba3 Ni1'
_cell_volume   214.85
_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  0.36  0.06  0.38  1.0
  Ba  Ba1  1  0.64  0.06  0.38  1.0
  Ba  Ba2  1  0.0  0.88  0.38  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Ba3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   117.02
_cell_angle_beta   100.06
_cell_angle_gamma   100.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ni
_chemical_formula_sum   'Ba3 Ni1'
_cell_volume   214.85
_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  0.38  0.02  0.31  1.0
  Ba  Ba1  1  0.38  0.38  0.5  1.0
  Ba  Ba2  1  0.38  0.73  0.31  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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