data_Ca(Ni2B)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   104.46
_cell_angle_beta   104.46
_cell_angle_gamma   104.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Ni2B)6
_chemical_formula_sum   'Ca1 Ni12 B6'
_cell_volume   194.52
_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
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.53  0.0  0.7  1.0
  Ni  Ni8  1  0.76  0.05  0.7  1.0
  Ni  Ni9  1  0.28  0.74  0.69  1.0
  Ni  Ni10  1  0.0  0.52  0.69  1.0
  Ni  Ni11  1  0.72  0.74  0.69  1.0
  Ni  Ni12  1  0.76  0.95  0.7  1.0
  Ni  Ni13  1  0.24  0.05  0.7  1.0
  Ni  Ni14  1  0.28  0.26  0.71  1.0
  Ni  Ni15  1  0.0  0.48  0.71  1.0
  Ni  Ni16  1  0.72  0.26  0.71  1.0
  Ni  Ni17  1  0.24  0.95  0.7  1.0
  Ni  Ni18  1  0.47  0.0  0.7  1.0
  B  B0  1  0.06  0.81  0.59  1.0
  B  B1  1  0.0  0.37  0.59  1.0
  B  B2  1  0.06  0.19  0.81  1.0
  B  B3  1  0.94  0.81  0.59  1.0
  B  B4  1  0.0  0.63  0.81  1.0
  B  B5  1  0.94  0.19  0.81  1.0

data_Ca(Ni2B)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   104.46
_cell_angle_beta   104.46
_cell_angle_gamma   104.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Ni2B)6
_chemical_formula_sum   'Ca1 Ni12 B6'
_cell_volume   194.52
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.52  0.69  1.0
  Ni  Ni2  1  0.0  0.48  0.71  1.0
  Ni  Ni3  1  0.24  0.05  0.7  1.0
  Ni  Ni4  1  0.24  0.95  0.7  1.0
  Ni  Ni5  1  0.28  0.26  0.71  1.0
  Ni  Ni6  1  0.28  0.74  0.69  1.0
  Ni  Ni7  1  0.47  0.0  0.7  1.0
  Ni  Ni8  1  0.53  0.0  0.7  1.0
  Ni  Ni9  1  0.72  0.26  0.71  1.0
  Ni  Ni10  1  0.72  0.74  0.69  1.0
  Ni  Ni11  1  0.76  0.05  0.7  1.0
  Ni  Ni12  1  0.76  0.95  0.7  1.0
  B  B13  1  0.0  0.63  0.81  1.0
  B  B14  1  0.0  0.37  0.59  1.0
  B  B15  1  0.06  0.19  0.81  1.0
  B  B16  1  0.06  0.81  0.59  1.0
  B  B17  1  0.94  0.19  0.81  1.0
  B  B18  1  0.94  0.81  0.59  1.0

Ca Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B
Ca Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B 0 6 - - - 0 5 - - - 0 15 o o - 0 18 - o - 0 2 - o - 0 17 o - - 1 12 o o o 2 6 o - o 2 10 o o o 3 13 o o o 3 11 o o o 4 9 o o o 4 14 o o o 4 17 o o o 5 6 o o o 7 11 o - o 7 8 o o o 9 14 o o o 9 17 o o o 10 18 o o o 13 16 - o o 15 18 - o o 