data_ScTiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   33.41
_cell_angle_beta   33.41
_cell_angle_gamma   33.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiP2
_chemical_formula_sum   'Sc1 Ti1 P2'
_cell_volume   68.08
_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  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.94  1.0
  P  P0  1  0.0  0.0  0.49  1.0
  P  P1  1  0.0  0.0  0.39  1.0

data_ScTiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.29
_cell_length_b   3.63
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiP2
_chemical_formula_sum   'Sc2 Ti2 P4'
_cell_volume   136.15
_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  0.0  1.0
  Ti  Ti1  2  -0.0  0.0  0.06  1.0
  P  P2  2  0.0  0.0  0.51  1.0
  P  P3  2  0.0  0.0  0.61  1.0

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