data_Sc2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   9.33
_cell_angle_alpha   20.25
_cell_angle_beta   20.25
_cell_angle_gamma   20.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaAs
_chemical_formula_sum   'Sc2 Ga1 As1'
_cell_volume   85.26
_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  Sc2  1  0.0  0.0  0.1  1.0
  Sc  Sc3  1  0.0  0.0  0.67  1.0
  Ga  Ga1  1  0.0  0.0  0.72  1.0
  As  As0  1  0.0  0.0  0.64  1.0

data_Sc2GaAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   3.28
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   101.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2GaAs
_chemical_formula_sum   'Sc4 Ga2 As2'
_cell_volume   170.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.33  1.0
  Sc  Sc1  2  0.0  0.0  0.9  1.0
  Ga  Ga2  2  0.0  0.0  0.28  1.0
  As  As3  2  0.0  0.0  0.36  1.0

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