data_ScGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   136.83
_cell_angle_beta   136.83
_cell_angle_gamma   62.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeAs2
_chemical_formula_sum   'Sc1 Ge1 As2'
_cell_volume   76.46
_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  Ge2  1  0.0  0.0  0.69  1.0
  As  As0  1  0.02  0.0  0.34  1.0
  As  As1  1  0.0  0.02  0.34  1.0

data_ScGeAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   121.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGeAs2
_chemical_formula_sum   'Sc2 Ge2 As4'
_cell_volume   152.91
_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  0.0  1.0
  Ge  Ge1  2  0.31  0.0  0.31  1.0
  As  As2  4  0.17  0.49  0.68  1.0

Sc Ge As As