data_ScTiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiP2
_chemical_formula_sum   'Sc1 Ti1 P2'
_cell_volume   72.41
_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  0.0  0.0  0.38  1.0
  Ti  Ti3  1  0.41  0.41  1.0  1.0
  P  P0  1  0.0  0.0  0.7  1.0
  P  P1  1  0.41  0.41  0.55  1.0

data_ScTiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiP2
_chemical_formula_sum   'Sc2 Ti2 P4'
_cell_volume   144.81
_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
  Sc  Sc0  2  0.0  0.0  0.38  1.0
  Ti  Ti1  2  0.41  0.0  1.0  1.0
  P  P2  2  0.0  0.0  0.7  1.0
  P  P3  2  0.41  0.0  0.55  1.0

Sc Ti P P
Sc Ti P P 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 2 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 1 + o o 1 1 o + o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 