data_ScCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuCl
_chemical_formula_sum   'Sc1 Cu1 Cl1'
_cell_volume   57.32
_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  0.53  0.0  1.0
  Cu  Cu1  1  0.19  0.27  0.72  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ScCuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuCl
_chemical_formula_sum   'Sc1 Cu1 Cl1'
_cell_volume   57.32
_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  0.53  1.0
  Cu  Cu1  1  0.72  0.19  0.27  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

Sc Cu Cl
Sc Cu Cl 0 2 o + o 0 2 o o o 0 1 o o - 1 2 o o + 