data_[Tc4Br2Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5537]
_cell_length_b [8.3574]
_cell_length_c [8.0502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tc2BrCl8]
_chemical_formula_sum '[Tc4 Br2 Cl16]'
_cell_volume [772.6365]
_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
[
  Tc  Tc0  4  0.0827  0.0000  0.3168  1
  Br  Br1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  8  0.0646  0.2725  0.3155  1
  Cl  Cl3  4  0.1285  0.0000  0.6112  1
  Cl  Cl4  4  0.2304  0.5000  0.7318  1
]