data_Ca2Zn3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15
_cell_length_b   11.15
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zn3Ni
_chemical_formula_sum   'Ca6 Zn9 Ni3'
_cell_volume   424.04
_cell_formula_units_Z   3
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  0.08  0.54  0.0  1.0
  Ca  Ca1  1  0.0  0.23  0.0  1.0
  Ca  Ca2  1  0.92  0.54  0.0  1.0
  Ca  Ca3  1  0.49  0.11  0.0  1.0
  Ca  Ca4  1  0.58  0.43  0.0  1.0
  Ca  Ca5  1  0.66  0.11  0.0  1.0
  Zn  Zn9  1  0.79  0.83  0.0  1.0
  Zn  Zn10  1  0.58  0.0  0.0  1.0
  Zn  Zn11  1  0.21  0.83  0.0  1.0
  Zn  Zn12  1  0.7  0.41  0.97  1.0
  Zn  Zn13  1  0.75  0.0  0.97  1.0
  Zn  Zn14  1  0.13  0.25  0.97  1.0
  Zn  Zn15  1  0.87  0.25  0.97  1.0
  Zn  Zn16  1  0.4  0.0  0.97  1.0
  Zn  Zn17  1  0.3  0.41  0.97  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.0  0.44  0.97  1.0
  Ni  Ni8  1  0.58  0.22  0.97  1.0

data_Ca2Zn3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   11.15
_cell_length_c   11.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zn3Ni
_chemical_formula_sum   'Ca6 Zn9 Ni3'
_cell_volume   424.04
_cell_formula_units_Z   3
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  0.08  0.54  1.0
  Ca  Ca1  1  0.0  0.0  0.23  1.0
  Ca  Ca2  1  0.0  0.66  0.11  1.0
  Ca  Ca3  1  0.0  0.92  0.54  1.0
  Ca  Ca4  1  0.0  0.58  0.43  1.0
  Ca  Ca5  1  0.0  0.49  0.11  1.0
  Zn  Zn6  1  0.0  0.58  0.0  1.0
  Zn  Zn7  1  0.0  0.21  0.83  1.0
  Zn  Zn8  1  0.0  0.79  0.83  1.0
  Zn  Zn9  1  0.97  0.13  0.25  1.0
  Zn  Zn10  1  0.97  0.3  0.41  1.0
  Zn  Zn11  1  0.97  0.4  0.0  1.0
  Zn  Zn12  1  0.97  0.7  0.41  1.0
  Zn  Zn13  1  0.97  0.75  0.0  1.0
  Zn  Zn14  1  0.97  0.87  0.25  1.0
  Ni  Ni15  1  0.0  0.0  0.0  1.0
  Ni  Ni16  1  0.97  0.0  0.44  1.0
  Ni  Ni17  1  0.97  0.58  0.22  1.0

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