# generated using pymatgen
data_Ca(NbB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11536496
_cell_length_b   3.11536497
_cell_length_c   10.83504076
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NbB3)2
_chemical_formula_sum   'Ca1 Nb2 B6'
_cell_volume   91.07076797
_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
  Nb  Nb1  1  0.00000000  0.00000000  0.65221141  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.34778859  1.0
  B  B3  1  0.66666700  0.33333300  0.81050811  1.0
  B  B4  1  0.66666700  0.33333300  0.50000000  1.0
  B  B5  1  0.66666700  0.33333300  0.18949189  1.0
  B  B6  1  0.33333300  0.66666700  0.81050811  1.0
  B  B7  1  0.33333300  0.66666700  0.50000000  1.0
  B  B8  1  0.33333300  0.66666700  0.18949189  1.0