data_LiScP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScP2
_chemical_formula_sum   'Li1 Sc1 P2'
_cell_volume   61.87
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.85  0.25  1.0
  P  P1  1  0.85  0.0  0.25  1.0
  P  P2  1  0.0  0.0  0.51  1.0

data_LiScP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   5.21
_cell_angle_alpha   110.81
_cell_angle_beta   110.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScP2
_chemical_formula_sum   'Li1 Sc1 P2'
_cell_volume   61.87
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.6  0.85  0.6  1.0
  P  P2  1  0.49  0.0  0.49  1.0
  P  P3  1  0.75  0.0  0.6  1.0

Li Sc P P