data_[Al4Tc2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5674]
_cell_length_b [10.1466]
_cell_length_c [6.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2TcBr8]
_chemical_formula_sum '[Al4 Tc2 Br16]'
_cell_volume [806.4312]
_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
[
  Al  Al0  4  0.1830  0.0000  0.6221  1
  Tc  Tc1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.0876  0.1748  0.7664  1
  Br  Br3  4  0.1391  0.5000  0.2808  1
  Br  Br4  4  0.1747  0.0000  0.2436  1
]