# generated using pymatgen
data_CaTh(NiB4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90858306
_cell_length_b   6.90858263
_cell_length_c   6.90858232
_cell_angle_alpha   112.76518031
_cell_angle_beta   112.76517728
_cell_angle_gamma   103.06695220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh(NiB4)2
_chemical_formula_sum   'Ca2 Th2 Ni4 B16'
_cell_volume   251.48924667
_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  0.20373407  0.20373407  1.00000000  1.0
  Ca  Ca1  1  0.79626593  0.79626593  0.00000000  1.0
  Th  Th2  1  0.75000000  0.25000000  0.50000000  1.0
  Th  Th3  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.27478897  0.77478897  1.0
  Ni  Ni5  1  0.50000000  0.72521103  0.22521103  1.0
  Ni  Ni6  1  0.72521103  0.50000000  0.22521103  1.0
  Ni  Ni7  1  0.27478897  0.50000000  0.77478897  1.0
  B  B8  1  0.11330027  0.27814631  0.39144658  1.0
  B  B9  1  0.88669973  0.72185369  0.60855342  1.0
  B  B10  1  0.88669973  0.27814631  0.16484604  1.0
  B  B11  1  0.11330027  0.72185369  0.83515396  1.0
  B  B12  1  0.72185369  0.88669973  0.60855342  1.0
  B  B13  1  0.27814631  0.11330027  0.39144658  1.0
  B  B14  1  0.72185369  0.11330027  0.83515396  1.0
  B  B15  1  0.27814631  0.88669973  0.16484604  1.0
  B  B16  1  0.41578162  0.41578162  0.52923979  1.0
  B  B17  1  0.88654383  0.88654383  0.47076021  1.0
  B  B18  1  0.58421838  0.11345617  1.00000000  1.0
  B  B19  1  0.11345617  0.58421838  1.00000000  1.0
  B  B20  1  0.58421838  0.58421838  0.47076021  1.0
  B  B21  1  0.11345617  0.11345617  0.52923979  1.0
  B  B22  1  0.88654383  0.41578162  0.00000000  1.0
  B  B23  1  0.41578162  0.88654383  0.00000000  1.0