data_ScGaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.98
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaP2
_chemical_formula_sum   'Sc1 Ga1 P2'
_cell_volume   67.09
_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  0.76  0.0  0.39  1.0
  Ga  Ga0  1  0.76  0.99  0.0  1.0
  P  P1  1  0.0  0.99  0.39  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_ScGaP2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.53
_cell_length_b   3.98
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScGaP2
_chemical_formula_sum   'Sc1 Ga1 P2'
_cell_volume   67.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.76  0.0  0.39  1.0
  Ga  Ga1  1  0.76  0.0  0.0  1.0
  P  P2  1  -0.0  0.0  0.39  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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