data_[Th1Zr3]
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 [3.2349]
_cell_length_b [5.4424]
_cell_length_c [5.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ThZr3]
_chemical_formula_sum '[Th1 Zr3]'
_cell_volume [101.3564]
_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
[
  Th  Th0  1  0.0000  0.5000  0.3126  1
  Zr  Zr1  1  0.0000  0.0000  0.0105  1
  Zr  Zr2  1  0.5000  0.0000  0.5346  1
  Zr  Zr3  1  0.5000  0.5000  0.8090  1
]