data_CaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   130.64
_cell_angle_beta   130.64
_cell_angle_gamma   72.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2
_chemical_formula_sum   'Ca2 Ni4'
_cell_volume   101.84
_cell_formula_units_Z   2
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  0.0  0.0  0.85  1.0
  Ca  Ca1  1  0.0  0.0  0.28  1.0
  Ni  Ni2  1  0.85  0.51  0.0  1.0
  Ni  Ni3  1  0.51  0.85  0.56  1.0
  Ni  Ni4  1  0.21  0.85  0.0  1.0
  Ni  Ni5  1  0.15  0.51  0.56  1.0

data_CaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.66
_cell_angle_alpha   114.68
_cell_angle_beta   114.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2
_chemical_formula_sum   'Ca2 Ni4'
_cell_volume   101.84
_cell_formula_units_Z   2
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  0.28  0.28  0.28  1.0
  Ca  Ca1  1  0.85  0.85  0.85  1.0
  Ni  Ni2  1  0.05  0.41  0.9  1.0
  Ni  Ni3  1  0.15  0.79  0.94  1.0
  Ni  Ni4  1  0.49  0.15  0.64  1.0
  Ni  Ni5  1  0.72  0.05  0.2  1.0

Ca Ca Ni Ni Ni Ni
Ca Ca Ni Ni Ni Ni 0 4 o - + 0 1 o o + 0 2 - o + 0 3 - - o 1 3 - - - 1 3 o - o 1 2 - - o 1 4 o - o 1 5 o o o 2 5 + o o 3 4 o o o 4 5 o o - 