data_ScAsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   154.78
_cell_angle_beta   154.78
_cell_angle_gamma   35.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsCl
_chemical_formula_sum   'Sc1 As1 Cl1'
_cell_volume   68.27
_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  0.25  1.0
  As  As0  1  0.0  0.0  0.52  1.0
  Cl  Cl1  1  0.0  0.0  0.97  1.0

data_ScAsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   107.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAsCl
_chemical_formula_sum   'Sc2 As2 Cl2'
_cell_volume   136.54
_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  0.25  0.0  0.25  1.0
  As  As1  2  0.02  0.5  0.52  1.0
  Cl  Cl2  2  0.47  0.5  0.97  1.0

Sc As Cl