data_[Th4Zr4]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.6105]
_cell_length_b [6.7854]
_cell_length_c [5.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ThZr]
_chemical_formula_sum '[Th4 Zr4]'
_cell_volume [222.0087]
_cell_formula_units_Z [4]
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  0.5000  0.2658  0.1717  1
  Th  Th1  1  0.0000  0.0000  0.0135  1
  Th  Th2  1  0.5000  0.0000  0.6500  1
  Zr  Zr3  2  0.0000  0.2720  0.5034  1
  Zr  Zr4  1  0.0000  0.5000  0.9796  1
  Zr  Zr5  1  0.5000  0.5000  0.6734  1
]