data_Sc2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.19
_cell_angle_alpha   98.1
_cell_angle_beta   98.1
_cell_angle_gamma   93.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuCl
_chemical_formula_sum   'Sc2 Au1 Cl1'
_cell_volume   80.14
_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  0.4  0.85  0.56  1.0
  Sc  Sc3  1  0.4  0.15  0.56  1.0
  Au  Au0  1  0.47  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Sc2AuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   93.75
_cell_angle_beta   98.1
_cell_angle_gamma   98.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuCl
_chemical_formula_sum   'Sc2 Au1 Cl1'
_cell_volume   80.14
_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  0.56  0.4  0.15  1.0
  Sc  Sc1  1  0.56  0.4  0.85  1.0
  Au  Au2  1  0.0  0.47  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Sc Sc Au Cl
Sc Sc Au Cl 0 1 o + o 0 2 o + + 0 3 o + + 0 3 o + o 1 2 o o + 1 3 o o + 1 3 o o o 2 3 + o o 2 3 o o o 