data_[Zr4Tc4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7185]
_cell_length_b [6.3461]
_cell_length_c [9.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrTcI]
_chemical_formula_sum '[Zr4 Tc4 I4]'
_cell_volume [348.1019]
_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
[
  Zr  Zr0  4  0.3901  0.2590  0.6762  1
  Tc  Tc1  2  0.0690  0.0000  0.4826  1
  Tc  Tc2  2  0.4903  0.0000  0.4853  1
  I  I3  2  0.1901  0.0000  0.9171  1
  I  I4  2  0.2459  0.5000  0.2503  1
]