data_ScGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   5.34
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2As
_chemical_formula_sum   'Sc1 Ga2 As1'
_cell_volume   79.73
_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
  Ga  Ga1  1  0.74  0.67  0.99  1.0
  Ga  Ga2  1  0.96  0.67  0.01  1.0
  As  As0  1  0.85  0.0  1.0  1.0

data_ScGa2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.73
_cell_length_b   4.0
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScGa2As
_chemical_formula_sum   'Sc1 Ga2 As1'
_cell_volume   79.73
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.04  0.0  0.33  1.0
  Ga  Ga2  1  0.26  0.0  0.33  1.0
  As  As3  1  0.15  0.0  0.0  1.0

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