data_ScAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   135.81
_cell_angle_beta   118.13
_cell_angle_gamma   79.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlAs2
_chemical_formula_sum   'Sc1 Al1 As2'
_cell_volume   75.6
_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  0.87  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.58  0.12  1.0
  As  As2  1  0.89  0.0  0.76  1.0

data_ScAlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   61.87
_cell_angle_beta   67.91
_cell_angle_gamma   67.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlAs2
_chemical_formula_sum   'Sc1 Al1 As2'
_cell_volume   75.6
_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  0.87  0.0  0.13  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.12  0.0  0.47  1.0
  As  As3  1  0.87  0.89  0.24  1.0

Sc Al As As