data_LaScP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScP2
_chemical_formula_sum   'La1 Sc1 P2'
_cell_volume   86.28
_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
  La  La0  1  0.0  0.0  0.61  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  P  P1  1  0.15  0.0  0.6  1.0
  P  P2  1  0.15  0.0  0.63  1.0

data_LaScP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScP2
_chemical_formula_sum   'La1 Sc1 P2'
_cell_volume   86.28
_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
  La  La0  1  0.0  0.0  0.61  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.15  0.0  0.6  1.0
  P  P3  1  0.15  0.0  0.63  1.0

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