data_Zr2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   146.51
_cell_angle_beta   146.51
_cell_angle_gamma   48.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PCl
_chemical_formula_sum   'Zr2 P1 Cl1'
_cell_volume   79.16
_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
  Zr  Zr2  1  0.84  0.0  0.92  1.0
  Zr  Zr3  1  0.0  0.0  0.84  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.84  0.92  1.0

data_Zr2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   6.39
_cell_angle_alpha   106.74
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PCl
_chemical_formula_sum   'Zr2 P1 Cl1'
_cell_volume   79.16
_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
  Zr  Zr0  1  0.84  0.84  0.84  1.0
  Zr  Zr1  1  0.92  0.08  0.08  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.08  0.92  0.08  1.0

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