data_CaP2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaP2Cl
_chemical_formula_sum   'Ca1 P2 Cl1'
_cell_volume   87.86
_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
  Ca  Ca0  1  0.67  0.67  0.86  1.0
  P  P2  1  0.67  0.67  0.92  1.0
  P  P3  1  0.0  0.0  0.71  1.0
  Cl  Cl1  1  0.0  0.0  0.36  1.0

data_CaP2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaP2Cl
_chemical_formula_sum   'Ca2 P4 Cl2'
_cell_volume   175.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.17  0.5  0.86  1.0
  P  P1  2  0.0  0.0  0.71  1.0
  P  P2  2  0.17  0.5  0.92  1.0
  Cl  Cl3  2  0.0  0.0  0.36  1.0

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