data_Ba5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Ni
_chemical_formula_sum   'Ba5 Ni1'
_cell_volume   325.67
_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  0.92  0.0  0.48  1.0
  Ba  Ba1  1  0.22  0.11  0.48  1.0
  Ba  Ba2  1  0.54  0.26  0.48  1.0
  Ba  Ba3  1  0.68  0.12  0.0  1.0
  Ba  Ba4  1  0.0  0.25  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_Ba5Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.95
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Ni
_chemical_formula_sum   'Ba5 Ni1'
_cell_volume   325.67
_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  0.25  1.0
  Ba  Ba1  1  0.0  0.68  0.12  1.0
  Ba  Ba2  1  0.48  0.22  0.11  1.0
  Ba  Ba3  1  0.48  0.54  0.26  1.0
  Ba  Ba4  1  0.48  0.92  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Ni