data_BaTiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   150.47
_cell_angle_beta   150.47
_cell_angle_gamma   42.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiNi
_chemical_formula_sum   'Ba1 Ti1 Ni1'
_cell_volume   71.76
_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  0.32  1.0
  Ti  Ti2  1  0.0  0.0  0.02  1.0
  Ni  Ni1  1  0.0  0.0  0.53  1.0

data_BaTiNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiNi
_chemical_formula_sum   'Ba2 Ti2 Ni2'
_cell_volume   143.52
_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  2  0.32  0.0  0.32  1.0
  Ti  Ti1  2  0.02  0.0  0.02  1.0
  Ni  Ni2  2  0.03  0.5  0.53  1.0

Ba Ti Ni
Ba Ti Ni 0 2 o o o 0 1 o o o 