data_Ba2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   151.81
_cell_angle_beta   151.81
_cell_angle_gamma   40.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ni
_chemical_formula_sum   'Ba2 Ni1'
_cell_volume   114.05
_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  0.0  0.33  1.0
  Ba  Ba1  1  0.0  0.0  0.69  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Ba2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   110.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Ni
_chemical_formula_sum   'Ba4 Ni2'
_cell_volume   228.09
_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
  Ba  Ba0  2  0.0  0.0  0.31  1.0
  Ba  Ba1  2  0.0  0.0  0.67  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0

Ba Ba Ni
Ba Ba Ni 0 2 o o o 0 1 o o o 1 2 o o + 