data_TcRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   4.63
_cell_angle_alpha   98.97
_cell_angle_beta   98.97
_cell_angle_gamma   27.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcRhBr2
_chemical_formula_sum   'Tc1 Rh1 Br2'
_cell_volume   93.31
_cell_formula_units_Z   1
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  Tc3  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.14  0.0  0.29  1.0
  Br  Br0  1  0.04  0.0  0.56  1.0
  Br  Br1  1  0.24  0.0  0.01  1.0

data_TcRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.63
_cell_length_c   6.7
_cell_angle_alpha   98.97
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcRhBr2
_chemical_formula_sum   'Tc1 Rh1 Br2'
_cell_volume   93.31
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.29  0.14  1.0
  Br  Br2  1  0.0  0.01  0.24  1.0
  Br  Br3  1  0.0  0.56  0.04  1.0

Tc Rh Br Br
Tc Rh Br Br 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 