data_Ta2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   6.81
_cell_angle_alpha   112.73
_cell_angle_beta   112.73
_cell_angle_gamma   47.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PCl
_chemical_formula_sum   'Ta2 P1 Cl1'
_cell_volume   81.33
_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
  Ta  Ta2  1  0.43  0.0  0.96  1.0
  Ta  Ta3  1  0.45  0.0  0.21  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.44  0.0  0.09  1.0

data_Ta2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.23
_cell_length_c   6.48
_cell_angle_alpha   75.72
_cell_angle_beta   74.79
_cell_angle_gamma   66.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PCl
_chemical_formula_sum   'Ta2 P1 Cl1'
_cell_volume   81.33
_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
  Ta  Ta0  1  0.0  0.23  0.21  1.0
  Ta  Ta1  1  0.0  0.46  0.96  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.35  0.09  1.0

Ta Ta P Cl
Ta Ta P Cl 0 3 o o + 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 