data_ScGeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   139.61
_cell_angle_beta   124.59
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeSb2
_chemical_formula_sum   'Sc1 Ge1 Sb2'
_cell_volume   92.54
_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
  Ge  Ge0  1  0.0  0.0  0.58  1.0
  Sb  Sb1  1  0.94  0.0  0.44  1.0
  Sb  Sb2  1  0.0  0.61  0.14  1.0

data_ScGeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.22
_cell_length_c   5.61
_cell_angle_alpha   117.71
_cell_angle_beta   110.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeSb2
_chemical_formula_sum   'Sc1 Ge1 Sb2'
_cell_volume   92.54
_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
  Ge  Ge1  1  0.42  0.42  0.42  1.0
  Sb  Sb2  1  0.5  0.56  0.5  1.0
  Sb  Sb3  1  0.86  0.47  0.47  1.0

Sc Ge Sb Sb