data_Ba2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeNi
_chemical_formula_sum   'Ba2 Fe1 Ni1'
_cell_volume   122.18
_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  0.97  0.99  0.93  1.0
  Ba  Ba1  1  0.97  0.01  0.93  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.94  0.0  0.0  1.0

data_Ba2FeNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.86
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2FeNi
_chemical_formula_sum   'Ba2 Fe1 Ni1'
_cell_volume   122.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.93  0.01  0.97  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  -0.0  0.0  0.94  1.0

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