data_[Th6Zr6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2812]
_cell_length_b [3.6765]
_cell_length_c [13.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThZrB]
_chemical_formula_sum '[Th6 Zr6 B6]'
_cell_volume [362.1277]
_cell_formula_units_Z [6]
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
[
  Th  Th0  2  0.0553  0.2500  0.2896  1
  Th  Th1  2  0.3718  0.2500  0.0724  1
  Th  Th2  2  0.4879  0.7500  0.6421  1
  Zr  Zr3  2  0.0380  0.7500  0.0903  1
  Zr  Zr4  2  0.1578  0.7500  0.4841  1
  Zr  Zr5  2  0.3103  0.2500  0.8033  1
  B  B6  2  0.1640  0.2500  0.6160  1
  B  B7  2  0.1946  0.7500  0.9120  1
  B  B8  2  0.3408  0.7500  0.2174  1
]