data_[Th2Zr2Nb2]
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
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.4147]
_cell_length_b [3.4147]
_cell_length_c [12.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThZrNb]
_chemical_formula_sum '[Th2 Zr2 Nb2]'
_cell_volume [145.9250]
_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
[
  Th  Th0  2  0.0000  0.5000  0.6059  1
  Zr  Zr1  2  0.0000  0.5000  0.2034  1
  Nb  Nb2  2  0.0000  0.5000  0.9424  1
]