data_[Th16Tc16As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tc  1.9000  1.3500  0.7417
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.1612]
_cell_length_b [11.6764]
_cell_length_c [13.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ThTcAs]
_chemical_formula_sum '[Th16 Tc16 As16]'
_cell_volume [1098.3522]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.2962  1
  Tc  Tc1  16  0.1250  0.1250  0.1250  1
  As  As2  16  0.0459  0.2500  0.7500  1
]