data_ScAg2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   3.14
_cell_angle_alpha   104.03
_cell_angle_beta   104.03
_cell_angle_gamma   129.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg2Cl
_chemical_formula_sum   'Sc1 Ag2 Cl1'
_cell_volume   81.11
_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  0.73  0.0  0.0  1.0
  Ag  Ag0  1  0.48  0.13  0.3  1.0
  Ag  Ag1  1  0.48  0.87  0.3  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ScAg2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.5
_cell_length_c   6.35
_cell_angle_alpha   110.53
_cell_angle_beta   104.03
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAg2Cl
_chemical_formula_sum   'Sc1 Ag2 Cl1'
_cell_volume   81.11
_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  0.0  0.0  0.73  1.0
  Ag  Ag1  1  0.17  0.87  0.35  1.0
  Ag  Ag2  1  0.43  0.13  0.61  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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