data_ScAgCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgCl2
_chemical_formula_sum   'Sc1 Ag1 Cl2'
_cell_volume   101.49
_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
  Ag  Ag0  1  0.0  0.0  0.18  1.0
  Cl  Cl1  1  0.56  0.56  0.83  1.0
  Cl  Cl2  1  0.56  0.56  0.54  1.0

data_ScAgCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAgCl2
_chemical_formula_sum   'Sc2 Ag2 Cl4'
_cell_volume   202.99
_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
  Ag  Ag1  2  0.0  0.0  0.18  1.0
  Cl  Cl2  2  0.06  0.5  0.54  1.0
  Cl  Cl3  2  0.06  0.5  0.83  1.0

Sc Ag Cl Cl
Sc Ag Cl Cl 0 1 o o o 0 2 o o - 0 2 o - - 0 2 - o - 0 2 - - - 2 2 + o o 2 2 o + o 2 3 o o o 3 3 + o o 3 3 o + o 