data_ScCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   141.42
_cell_angle_beta   120.75
_cell_angle_gamma   72.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Cl
_chemical_formula_sum   'Sc1 Cu2 Cl1'
_cell_volume   69.71
_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  0.0  0.52  0.04  1.0
  Cu  Cu1  1  0.69  0.0  0.08  1.0
  Cu  Cu2  1  0.0  0.0  0.97  1.0
  Cl  Cl0  1  0.0  0.0  0.11  1.0

data_ScCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.04
_cell_length_c   5.1
_cell_angle_alpha   119.62
_cell_angle_beta   109.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Cl
_chemical_formula_sum   'Sc1 Cu2 Cl1'
_cell_volume   69.71
_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  0.48  0.52  0.52  1.0
  Cu  Cu1  1  0.0  0.08  0.4  1.0
  Cu  Cu2  1  0.0  0.97  0.97  1.0
  Cl  Cl3  1  0.0  0.11  0.11  1.0

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