data_[K6Tc2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tc  1.9000  1.3500  0.7417
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6670]
_cell_length_b [8.0532]
_cell_length_c [13.3162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3TcBr6]
_chemical_formula_sum '[K6 Tc2 Br12]'
_cell_volume [686.7892]
_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
[
  K  K0  4  0.2142  0.0854  0.7412  1
  K  K1  2  0.5000  0.0000  0.5000  1
  Tc  Tc2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.1007  0.2255  0.4445  1
  Br  Br4  4  0.2150  0.6664  0.4391  1
  Br  Br5  4  0.3248  0.0226  0.2159  1
]