data_BaCa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   10.31
_cell_angle_alpha   23.34
_cell_angle_beta   23.34
_cell_angle_gamma   23.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Ni
_chemical_formula_sum   'Ba1 Ca2 Ni1'
_cell_volume   151.03
_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  0.04  1.0
  Ca  Ca1  1  0.0  0.0  0.56  1.0
  Ca  Ca2  1  0.0  0.0  0.51  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaCa2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   4.17
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   103.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCa2Ni
_chemical_formula_sum   'Ba2 Ca4 Ni2'
_cell_volume   302.06
_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  -0.0  0.0  0.96  1.0
  Ca  Ca1  2  -0.0  0.0  0.44  1.0
  Ca  Ca2  2  -0.0  0.0  0.49  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

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