# generated using pymatgen
data_CaNi6(BIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26896737
_cell_length_b   6.26896809
_cell_length_c   6.26896731
_cell_angle_alpha   103.36389763
_cell_angle_beta   103.36389733
_cell_angle_gamma   103.36390695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi6(BIr)6
_chemical_formula_sum   'Ca1 Ni6 B6 Ir6'
_cell_volume   222.42105908
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.79868761  0.54324250  0.54324250  1.0
  Ni  Ni2  1  0.54324250  0.54324250  0.79868761  1.0
  Ni  Ni3  1  0.54324250  0.79868761  0.54324250  1.0
  Ni  Ni4  1  0.20131239  0.45675750  0.45675750  1.0
  Ni  Ni5  1  0.45675750  0.45675750  0.20131239  1.0
  Ni  Ni6  1  0.45675750  0.20131239  0.45675750  1.0
  B  B7  1  0.34662896  0.76892609  0.76892609  1.0
  B  B8  1  0.76892609  0.76892609  0.34662896  1.0
  B  B9  1  0.76892609  0.34662896  0.76892609  1.0
  B  B10  1  0.65337104  0.23107391  0.23107391  1.0
  B  B11  1  0.23107391  0.23107391  0.65337104  1.0
  B  B12  1  0.23107391  0.65337104  0.23107391  1.0
  Ir  Ir13  1  0.86142976  0.13857024  0.50000000  1.0
  Ir  Ir14  1  0.13857024  0.50000000  0.86142976  1.0
  Ir  Ir15  1  0.50000000  0.86142976  0.13857024  1.0
  Ir  Ir16  1  0.86142976  0.50000000  0.13857024  1.0
  Ir  Ir17  1  0.50000000  0.13857024  0.86142976  1.0
  Ir  Ir18  1  0.13857024  0.86142976  0.50000000  1.0