# generated using pymatgen
data_CaPa(NiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82701208
_cell_length_b   6.82701343
_cell_length_c   6.82701363
_cell_angle_alpha   112.80162809
_cell_angle_beta   112.80163476
_cell_angle_gamma   102.99796424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPa(NiB4)2
_chemical_formula_sum   'Ca2 Pa2 Ni4 B16'
_cell_volume   242.63748120
_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  0.79759533  0.79759533  1.00000000  1.0
  Ca  Ca1  1  0.20240467  0.20240467  0.00000000  1.0
  Pa  Pa2  1  0.75000000  0.25000000  0.50000000  1.0
  Pa  Pa3  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni4  1  0.27270636  0.50000000  0.77270636  1.0
  Ni  Ni5  1  0.72729364  0.50000000  0.22729364  1.0
  Ni  Ni6  1  0.50000000  0.72729364  0.22729364  1.0
  Ni  Ni7  1  0.50000000  0.27270636  0.77270636  1.0
  B  B8  1  0.28037890  0.11274051  0.39312041  1.0
  B  B9  1  0.71962110  0.88725949  0.60687959  1.0
  B  B10  1  0.28037890  0.88725949  0.16763839  1.0
  B  B11  1  0.71962110  0.11274051  0.83236161  1.0
  B  B12  1  0.11274051  0.71962110  0.83236161  1.0
  B  B13  1  0.88725949  0.28037890  0.16763839  1.0
  B  B14  1  0.11274051  0.28037890  0.39312041  1.0
  B  B15  1  0.88725949  0.71962110  0.60687959  1.0
  B  B16  1  0.11285516  0.11285516  0.53038200  1.0
  B  B17  1  0.58247417  0.58247417  0.46961800  1.0
  B  B18  1  0.11285516  0.58247417  0.00000000  1.0
  B  B19  1  0.58247417  0.11285516  0.00000000  1.0
  B  B20  1  0.88714484  0.88714484  0.46961800  1.0
  B  B21  1  0.41752583  0.41752583  0.53038200  1.0
  B  B22  1  0.88714484  0.41752583  1.00000000  1.0
  B  B23  1  0.41752583  0.88714484  1.00000000  1.0