data_ScP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   95.51
_cell_angle_beta   95.51
_cell_angle_gamma   143.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP4
_chemical_formula_sum   'Sc1 P4'
_cell_volume   84.61
_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  Sc4  1  0.0  0.0  0.0  1.0
  P  P0  1  0.45  0.44  0.0  1.0
  P  P1  1  0.44  0.71  0.0  1.0
  P  P2  1  0.13  0.14  0.65  1.0
  P  P3  1  0.14  0.87  0.65  1.0

data_ScP4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   84.49
_cell_angle_beta   71.95
_cell_angle_gamma   71.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScP4
_chemical_formula_sum   'Sc1 P4'
_cell_volume   84.61
_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  0.22  0.65  0.28  1.0
  P  P2  1  0.44  0.0  0.01  1.0
  P  P3  1  0.49  0.65  0.99  1.0
  P  P4  1  0.71  0.0  0.72  1.0

Sc P P P P
Sc P P P P 0 1 o o o 1 2 o o o 1 3 o o - 3 4 o - o 