data_[Zr12Tc10Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6897]
_cell_length_b [6.6591]
_cell_length_c [13.9829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr6Tc5Au]
_chemical_formula_sum '[Zr12 Tc10 Au2]'
_cell_volume [436.6679]
_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
[
  Zr  Zr0  8  0.0000  0.2559  0.1708  1
  Zr  Zr1  4  0.0000  0.2382  0.5000  1
  Tc  Tc2  4  0.0000  0.0000  0.3332  1
  Tc  Tc3  4  0.0000  0.5000  0.3351  1
  Tc  Tc4  2  0.0000  0.5000  0.0000  1
  Au  Au5  2  0.0000  0.0000  0.0000  1
]