data_ScAgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   154.02
_cell_angle_beta   154.02
_cell_angle_gamma   37.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgCl
_chemical_formula_sum   'Sc1 Ag1 Cl1'
_cell_volume   68.43
_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  0.13  1.0
  Ag  Ag0  1  0.0  0.0  0.44  1.0
  Cl  Cl1  1  0.0  0.0  0.89  1.0

data_ScAgCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAgCl
_chemical_formula_sum   'Sc2 Ag2 Cl2'
_cell_volume   136.86
_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  0.13  0.0  0.13  1.0
  Ag  Ag1  2  0.44  0.0  0.44  1.0
  Cl  Cl2  2  0.39  0.5  0.89  1.0

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