# generated using pymatgen
data_ErTh3(NiB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91259356
_cell_length_b   6.91259331
_cell_length_c   6.91259323
_cell_angle_alpha   112.75191199
_cell_angle_beta   112.75190894
_cell_angle_gamma   103.09207317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTh3(NiB4)4
_chemical_formula_sum   'Er1 Th3 Ni4 B16'
_cell_volume   251.94570909
_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
  Er  Er0  1  0.20261691  0.20261691  1.00000000  1.0
  Th  Th1  1  0.24998349  0.74998349  0.50000000  1.0
  Th  Th2  1  0.74998349  0.24998349  0.50000000  1.0
  Th  Th3  1  0.79585689  0.79585689  0.00000000  1.0
  Ni  Ni4  1  0.49882977  0.72521079  0.22638102  1.0
  Ni  Ni5  1  0.72521079  0.49882977  0.22638102  1.0
  Ni  Ni6  1  0.27244975  0.49882977  0.77361898  1.0
  Ni  Ni7  1  0.49882977  0.27244975  0.77361898  1.0
  B  B8  1  0.11587135  0.11587135  0.53514347  1.0
  B  B9  1  0.58072788  0.58072788  0.46485653  1.0
  B  B10  1  0.88777904  0.88777904  0.47081143  1.0
  B  B11  1  0.58072788  0.11587135  0.00000000  1.0
  B  B12  1  0.11587135  0.58072788  1.00000000  1.0
  B  B13  1  0.88777904  0.41696761  0.00000000  1.0
  B  B14  1  0.41696761  0.88777904  0.00000000  1.0
  B  B15  1  0.41696761  0.41696761  0.52918857  1.0
  B  B16  1  0.11196391  0.27440452  0.38548133  1.0
  B  B17  1  0.27440452  0.88892319  0.16244061  1.0
  B  B18  1  0.72648257  0.11196391  0.83755939  1.0
  B  B19  1  0.11196391  0.72648257  0.83755939  1.0
  B  B20  1  0.88892319  0.27440452  0.16244061  1.0
  B  B21  1  0.88892319  0.72648257  0.61451867  1.0
  B  B22  1  0.72648257  0.88892319  0.61451867  1.0
  B  B23  1  0.27440452  0.11196391  0.38548133  1.0