data_Ba2CaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaNi
_chemical_formula_sum   'Ba2 Ca1 Ni1'
_cell_volume   146.55
_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  0.82  0.0  0.31  1.0
  Ba  Ba1  1  0.0  0.82  0.31  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.82  0.82  0.0  1.0

data_Ba2CaNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.96
_cell_length_b   7.96
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CaNi
_chemical_formula_sum   'Ba4 Ca2 Ni2'
_cell_volume   293.1
_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  4  0.41  0.41  0.31  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.32  0.5  0.0  1.0

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