data_BaFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   149.56
_cell_angle_beta   127.34
_cell_angle_gamma   62.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Ni
_chemical_formula_sum   'Ba1 Fe2 Ni1'
_cell_volume   77.05
_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  0.95  1.0
  Fe  Fe1  1  0.52  0.0  0.97  1.0
  Fe  Fe2  1  0.0  0.56  0.98  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.13
_cell_length_c   5.78
_cell_angle_alpha   116.33
_cell_angle_beta   105.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Ni
_chemical_formula_sum   'Ba1 Fe2 Ni1'
_cell_volume   77.05
_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  0.95  0.95  1.0
  Fe  Fe1  1  0.0  0.97  0.46  1.0
  Fe  Fe2  1  0.44  0.42  0.42  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Ni