# generated using pymatgen
data_CaLuB6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60246950
_cell_length_b   9.08947042
_cell_length_c   11.48817528
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLuB6Ir
_chemical_formula_sum   'Ca4 Lu4 B24 Ir4'
_cell_volume   376.17501444
_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  0.00000000  0.32156150  0.41444637  1.0
  Ca  Ca1  1  0.00000000  0.67843850  0.58555363  1.0
  Ca  Ca2  1  0.00000000  0.82156150  0.08555363  1.0
  Ca  Ca3  1  0.00000000  0.17843850  0.91444637  1.0
  Lu  Lu4  1  0.00000000  0.94473628  0.37441671  1.0
  Lu  Lu5  1  0.00000000  0.05526372  0.62558329  1.0
  Lu  Lu6  1  0.00000000  0.44473628  0.12558329  1.0
  Lu  Lu7  1  0.00000000  0.55526372  0.87441671  1.0
  B  B8  1  0.50000000  0.55503541  0.43231469  1.0
  B  B9  1  0.50000000  0.44496459  0.56768531  1.0
  B  B10  1  0.50000000  0.05503541  0.06768531  1.0
  B  B11  1  0.50000000  0.94496459  0.93231469  1.0
  B  B12  1  0.50000000  0.75015100  0.41939346  1.0
  B  B13  1  0.50000000  0.24984900  0.58060654  1.0
  B  B14  1  0.50000000  0.25015100  0.08060654  1.0
  B  B15  1  0.50000000  0.74984900  0.91939346  1.0
  B  B16  1  0.50000000  0.79112810  0.26580736  1.0
  B  B17  1  0.50000000  0.20887190  0.73419264  1.0
  B  B18  1  0.50000000  0.29112810  0.23419264  1.0
  B  B19  1  0.50000000  0.70887190  0.76580736  1.0
  B  B20  1  0.50000000  0.63089779  0.18321304  1.0
  B  B21  1  0.50000000  0.36910221  0.81678696  1.0
  B  B22  1  0.50000000  0.13089779  0.31678696  1.0
  B  B23  1  0.50000000  0.86910221  0.68321304  1.0
  B  B24  1  0.50000000  0.98382640  0.21373053  1.0
  B  B25  1  0.50000000  0.01617360  0.78626947  1.0
  B  B26  1  0.50000000  0.48382640  0.28626947  1.0
  B  B27  1  0.50000000  0.51617360  0.71373053  1.0
  B  B28  1  0.50000000  0.60420823  0.02829065  1.0
  B  B29  1  0.50000000  0.39579177  0.97170935  1.0
  B  B30  1  0.50000000  0.10420823  0.47170935  1.0
  B  B31  1  0.50000000  0.89579177  0.52829065  1.0
  Ir  Ir32  1  0.00000000  0.63908194  0.31936859  1.0
  Ir  Ir33  1  0.00000000  0.36091806  0.68063141  1.0
  Ir  Ir34  1  0.00000000  0.13908194  0.18063141  1.0
  Ir  Ir35  1  0.00000000  0.86091806  0.81936859  1.0