data_Ba2CoNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoNi
_chemical_formula_sum   'Ba2 Co1 Ni1'
_cell_volume   110.25
_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  0.64  0.0  0.74  1.0
  Ba  Ba1  1  0.64  0.0  0.9  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.82  1.0

data_Ba2CoNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2CoNi
_chemical_formula_sum   'Ba2 Co1 Ni1'
_cell_volume   110.32
_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  1  0.64  0.0  0.74  1.0
  Ba  Ba1  1  0.64  0.0  0.9  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.82  1.0

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