data_Sc2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   145.04
_cell_angle_beta   145.04
_cell_angle_gamma   50.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuCl
_chemical_formula_sum   'Sc2 Au1 Cl1'
_cell_volume   85.49
_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  Sc2  1  0.92  0.0  0.89  1.0
  Sc  Sc3  1  0.0  0.0  0.79  1.0
  Au  Au0  1  0.0  0.92  0.89  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   3.84
_cell_length_b   3.84
_cell_length_c   6.4
_cell_angle_alpha   107.48
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuCl
_chemical_formula_sum   'Sc2 Au1 Cl1'
_cell_volume   85.49
_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  Sc0  1  0.79  0.79  0.79  1.0
  Sc  Sc1  1  0.89  0.97  0.97  1.0
  Au  Au2  1  0.97  0.89  0.97  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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