data_ScGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.69
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   94.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaAs2
_chemical_formula_sum   'Sc1 Ga1 As2'
_cell_volume   78.12
_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  Ga2  1  0.79  0.0  0.86  1.0
  As  As0  1  0.77  0.85  0.3  1.0
  As  As1  1  0.51  0.85  0.42  1.0

data_ScGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.7
_cell_length_c   5.74
_cell_angle_alpha   94.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaAs2
_chemical_formula_sum   'Sc1 Ga1 As2'
_cell_volume   78.12
_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
  Ga  Ga1  1  0.0  0.21  0.14  1.0
  As  As2  1  0.15  0.23  0.7  1.0
  As  As3  1  0.15  0.49  0.58  1.0

Sc Ga As As