# generated using pymatgen
data_CaNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98582855
_cell_length_b   4.98582855
_cell_length_c   6.79854837
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi4B
_chemical_formula_sum   'Ca2 Ni8 B2'
_cell_volume   146.35970775
_cell_formula_units_Z   2
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  0.50000000  1.0
  Ca  Ca1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.79347765  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.79347765  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.50000000  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.79347765  1.0
  Ni  Ni7  1  -0.00000000  0.50000000  0.20652235  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.20652235  1.0
  Ni  Ni9  1  0.50000000  -0.00000000  0.20652235  1.0
  B  B10  1  0.66666700  0.33333300  0.00000000  1.0
  B  B11  1  0.33333300  0.66666700  -0.00000000  1.0