data_CaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   4.07
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi
_chemical_formula_sum   'Ca4 Ni4'
_cell_volume   177.67
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.39  0.05  0.95  1.0
  Ca  Ca1  1  0.46  0.02  0.12  1.0
  Ca  Ca2  1  0.25  0.05  0.54  1.0
  Ca  Ca3  1  0.32  0.02  0.71  1.0
  Ni  Ni4  1  0.23  0.05  0.19  1.0
  Ni  Ni5  1  0.63  0.02  0.02  1.0
  Ni  Ni6  1  0.08  0.05  0.64  1.0
  Ni  Ni7  1  0.48  0.02  0.47  1.0

data_CaNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.07
_cell_length_b   5.66
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaNi
_chemical_formula_sum   'Ca4 Ni4'
_cell_volume   177.67
_cell_formula_units_Z   4
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
  Ca  Ca0  2  0.02  0.62  0.04  1.0
  Ca  Ca1  2  0.02  0.21  0.89  1.0
  Ni  Ni2  2  0.02  0.86  0.87  1.0
  Ni  Ni3  2  0.02  0.31  0.73  1.0

Ca Ca Ca Ca Ni Ni Ni Ni
Ca Ca Ca Ca Ni Ni Ni Ni 0 1 o o + 0 4 o o + 1 4 o o o 1 5 o o o 1 7 o o o 2 3 o o o 2 4 o o o 2 6 o o o 2 7 o o o 3 7 o o o 