# generated using pymatgen
data_CaNiBN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53534500
_cell_length_b   3.53534500
_cell_length_c   7.62418200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBN
_chemical_formula_sum   'Ca2 Ni2 B2 N2'
_cell_volume   95.29209114
_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  0.50000000  0.34124100  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.65875900  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0
  B  B4  1  0.00000000  0.50000000  0.84595800  1.0
  B  B5  1  0.50000000  0.00000000  0.15404200  1.0
  N  N6  1  0.00000000  0.50000000  0.66343800  1.0
  N  N7  1  0.50000000  0.00000000  0.33656200  1.0