data_Tc2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   138.83
_cell_angle_beta   138.83
_cell_angle_gamma   59.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PBr
_chemical_formula_sum   'Tc2 P1 Br1'
_cell_volume   61.1
_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  Tc2  1  0.84  0.0  0.27  1.0
  Tc  Tc3  1  0.0  0.0  0.53  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.84  0.27  1.0

data_Tc2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   5.22
_cell_angle_alpha   110.59
_cell_angle_beta   110.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PBr
_chemical_formula_sum   'Tc2 P1 Br1'
_cell_volume   61.1
_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  0.47  0.0  0.47  1.0
  Tc  Tc1  1  0.73  0.0  0.57  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.57  0.84  0.57  1.0

Tc Tc P Br