data_Tc2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.93
_cell_angle_alpha   100.25
_cell_angle_beta   100.25
_cell_angle_gamma   31.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PCl
_chemical_formula_sum   'Tc2 P1 Cl1'
_cell_volume   58.89
_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  0.41  0.0  0.77  1.0
  Tc  Tc3  1  0.34  0.0  0.98  1.0
  P  P1  1  0.36  0.0  0.1  1.0
  Cl  Cl0  1  0.08  0.0  0.8  1.0

data_Tc2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.93
_cell_length_c   5.4
_cell_angle_alpha   100.25
_cell_angle_beta   105.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2PCl
_chemical_formula_sum   'Tc2 P1 Cl1'
_cell_volume   58.89
_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  0.77  0.41  1.0
  Tc  Tc1  1  0.0  0.98  0.34  1.0
  P  P2  1  0.0  0.1  0.36  1.0
  Cl  Cl3  1  0.0  0.8  0.08  1.0

Tc Tc P Cl
Tc Tc P Cl 0 1 o o o 1 2 o o + 1 3 o o o 2 3 o o - 