data_CaZrNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNi6
_chemical_formula_sum   'Ca4 Zr4 Ni24'
_cell_volume   436.6
_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  0.79  0.31  0.0  1.0
  Ca  Ca1  1  0.79  0.69  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.04  1.0
  Ca  Ca3  1  0.0  0.0  0.7  1.0
  Zr  Zr28  1  0.79  0.32  0.37  1.0
  Zr  Zr29  1  0.79  0.68  0.37  1.0
  Zr  Zr30  1  0.79  0.0  0.06  1.0
  Zr  Zr31  1  0.79  0.0  0.68  1.0
  Ni  Ni4  1  0.79  0.38  1.0  1.0
  Ni  Ni5  1  0.94  0.69  0.36  1.0
  Ni  Ni6  1  0.64  0.31  0.36  1.0
  Ni  Ni7  1  0.79  0.62  1.0  1.0
  Ni  Ni8  1  0.64  0.69  0.36  1.0
  Ni  Ni9  1  0.94  0.31  0.36  1.0
  Ni  Ni10  1  0.0  0.0  0.37  1.0
  Ni  Ni11  1  0.64  0.36  0.68  1.0
  Ni  Ni12  1  0.64  0.64  0.68  1.0
  Ni  Ni13  1  0.79  0.38  0.75  1.0
  Ni  Ni14  1  0.93  0.64  0.07  1.0
  Ni  Ni15  1  0.64  0.36  0.07  1.0
  Ni  Ni16  1  0.79  0.62  0.75  1.0
  Ni  Ni17  1  0.64  0.64  0.07  1.0
  Ni  Ni18  1  0.93  0.36  0.07  1.0
  Ni  Ni19  1  0.0  0.0  0.0  1.0
  Ni  Ni20  1  0.64  0.31  0.38  1.0
  Ni  Ni21  1  0.64  0.69  0.38  1.0
  Ni  Ni22  1  0.79  0.0  0.37  1.0
  Ni  Ni23  1  0.93  0.36  0.68  1.0
  Ni  Ni24  1  0.93  0.64  0.68  1.0
  Ni  Ni25  1  0.79  0.0  0.0  1.0
  Ni  Ni26  1  0.94  0.31  0.38  1.0
  Ni  Ni27  1  0.94  0.69  0.38  1.0

data_CaZrNi6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   10.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNi6
_chemical_formula_sum   'Ca4 Zr4 Ni24'
_cell_volume   436.6
_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  0.0  0.0  0.04  1.0
  Ca  Ca1  1  0.0  0.0  0.7  1.0
  Ca  Ca2  1  0.79  0.31  0.0  1.0
  Ca  Ca3  1  0.79  0.69  0.0  1.0
  Zr  Zr4  1  0.79  0.0  0.06  1.0
  Zr  Zr5  1  0.79  0.0  0.68  1.0
  Zr  Zr6  1  0.79  0.32  0.37  1.0
  Zr  Zr7  1  0.79  0.68  0.37  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.0  0.0  0.37  1.0
  Ni  Ni10  1  0.64  0.31  0.36  1.0
  Ni  Ni11  1  0.64  0.31  0.38  1.0
  Ni  Ni12  1  0.64  0.69  0.36  1.0
  Ni  Ni13  1  0.64  0.69  0.38  1.0
  Ni  Ni14  1  0.64  0.36  0.07  1.0
  Ni  Ni15  1  0.64  0.36  0.68  1.0
  Ni  Ni16  1  0.64  0.64  0.07  1.0
  Ni  Ni17  1  0.64  0.64  0.68  1.0
  Ni  Ni18  1  0.79  0.0  0.0  1.0
  Ni  Ni19  1  0.79  0.0  0.37  1.0
  Ni  Ni20  1  0.79  0.38  0.75  1.0
  Ni  Ni21  1  0.79  0.38  1.0  1.0
  Ni  Ni22  1  0.79  0.62  0.75  1.0
  Ni  Ni23  1  0.79  0.62  1.0  1.0
  Ni  Ni24  1  0.93  0.36  0.07  1.0
  Ni  Ni25  1  0.93  0.36  0.68  1.0
  Ni  Ni26  1  0.93  0.64  0.07  1.0
  Ni  Ni27  1  0.93  0.64  0.68  1.0
  Ni  Ni28  1  0.94  0.31  0.36  1.0
  Ni  Ni29  1  0.94  0.31  0.38  1.0
  Ni  Ni30  1  0.94  0.69  0.36  1.0
  Ni  Ni31  1  0.94  0.69  0.38  1.0

Ca Ca Ca Ca Zr Zr Zr Zr Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Ca Ca Ca Ca Zr Zr Zr Zr Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 8 o o - 0 19 o o o 0 22 o o o 1 11 o o - 1 18 o o o 1 21 o o o 2 23 o o o 3 7 - o o 4 10 o o o 4 24 o o o 4 13 o o o 4 30 o o o 5 12 o o o 5 25 o o o 5 9 o o o 5 31 o o o 6 29 o o o 8 19 o o + 8 22 o o + 9 31 o o o 10 24 o o o 11 18 o o + 11 21 o o + 12 25 o o o 13 30 o o o 14 26 - o o 15 17 o o o 16 20 o o o 17 27 o o o 20 28 o o o 