# generated using pymatgen
data_Ca3Ni6B2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76513777
_cell_length_b   7.76513714
_cell_length_c   7.76513697
_cell_angle_alpha   38.41130362
_cell_angle_beta   38.41130950
_cell_angle_gamma   38.41130576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ni6B2Ir
_chemical_formula_sum   'Ca3 Ni6 B2 Ir1'
_cell_volume   162.36336918
_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  0.64588371  0.64588371  0.64588371  1.0
  Ca  Ca1  1  0.35411629  0.35411629  0.35411629  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.57414169  0.05772568  0.05772568  1.0
  Ni  Ni4  1  0.05772568  0.05772568  0.57414169  1.0
  Ni  Ni5  1  0.05772568  0.57414169  0.05772568  1.0
  Ni  Ni6  1  0.94227432  0.42585831  0.94227432  1.0
  Ni  Ni7  1  0.94227432  0.94227432  0.42585831  1.0
  Ni  Ni8  1  0.42585831  0.94227432  0.94227432  1.0
  B  B9  1  0.83003686  0.83003686  0.83003686  1.0
  B  B10  1  0.16996314  0.16996314  0.16996314  1.0
  Ir  Ir11  1  0.00000000  0.00000000  0.00000000  1.0