data_ScP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   111.99
_cell_angle_beta   111.99
_cell_angle_gamma   111.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP3
_chemical_formula_sum   'Sc1 P3'
_cell_volume   70.92
_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  Sc3  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.24  0.36  1.0
  P  P1  1  0.94  0.88  0.36  1.0
  P  P2  1  0.06  0.88  0.36  1.0

data_ScP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   111.99
_cell_angle_beta   106.81
_cell_angle_gamma   106.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP3
_chemical_formula_sum   'Sc1 P3'
_cell_volume   70.92
_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  0.0  0.0  0.0  1.0
  P  P1  1  0.36  0.3  0.48  1.0
  P  P2  1  0.36  0.36  0.11  1.0
  P  P3  1  0.36  0.41  0.48  1.0

Sc P P P