data_Sc2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   147.26
_cell_angle_beta   147.26
_cell_angle_gamma   46.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PCl
_chemical_formula_sum   'Sc2 P1 Cl1'
_cell_volume   79.88
_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
  Sc  Sc2  1  0.83  0.0  0.98  1.0
  Sc  Sc3  1  0.0  0.0  0.96  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.83  0.98  1.0

data_Sc2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.5
_cell_angle_alpha   106.37
_cell_angle_beta   106.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PCl
_chemical_formula_sum   'Sc2 P1 Cl1'
_cell_volume   79.88
_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
  Sc  Sc0  1  0.96  0.96  0.96  1.0
  Sc  Sc1  1  0.98  0.15  0.15  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.15  0.98  0.15  1.0

Sc Sc P Cl