data_TcBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   9.0
_cell_length_c   9.0
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBr4
_chemical_formula_sum   'Tc4 Br16'
_cell_volume   560.86
_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
  Tc  Tc16  1  0.93  0.93  0.93  1.0
  Tc  Tc17  1  0.73  0.27  0.27  1.0
  Tc  Tc18  1  0.27  0.73  0.27  1.0
  Tc  Tc19  1  0.27  0.27  0.73  1.0
  Br  Br0  1  0.36  0.36  0.36  1.0
  Br  Br1  1  0.17  0.83  0.83  1.0
  Br  Br2  1  0.83  0.17  0.83  1.0
  Br  Br3  1  0.83  0.83  0.17  1.0
  Br  Br4  1  0.0  0.0  0.37  1.0
  Br  Br5  1  0.0  0.0  0.02  1.0
  Br  Br6  1  0.0  0.37  0.0  1.0
  Br  Br7  1  0.0  0.02  0.0  1.0
  Br  Br8  1  0.37  0.0  0.0  1.0
  Br  Br9  1  0.02  0.0  0.0  1.0
  Br  Br10  1  0.2  0.0  0.6  1.0
  Br  Br11  1  0.0  0.2  0.6  1.0
  Br  Br12  1  0.0  0.6  0.2  1.0
  Br  Br13  1  0.2  0.6  0.0  1.0
  Br  Br14  1  0.6  0.2  0.0  1.0
  Br  Br15  1  0.6  0.0  0.2  1.0

data_TcBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.69
_cell_length_b   14.69
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcBr4
_chemical_formula_sum   'Tc12 Br48'
_cell_volume   1682.57
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.18  0.35  0.09  1.0
  Tc  Tc1  3  0.0  0.0  0.93  1.0
  Br  Br2  18  -0.0  0.4  0.6  1.0
  Br  Br3  9  0.02  0.01  0.01  1.0
  Br  Br4  9  0.21  0.42  0.79  1.0
  Br  Br5  9  0.22  0.11  0.94  1.0
  Br  Br6  3  0.0  0.0  0.36  1.0

Tc Tc Tc Tc Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br