data_ScTi2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Cu
_chemical_formula_sum   'Sc1 Ti2 Cu1'
_cell_volume   69.18
_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  Sc1  1  0.0  0.0  0.58  1.0
  Ti  Ti2  1  0.5  0.5  0.22  1.0
  Ti  Ti3  1  0.0  0.0  0.09  1.0
  Cu  Cu0  1  0.5  0.5  0.68  1.0

data_ScTi2Cu
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   ScTi2Cu
_chemical_formula_sum   'Sc1 Ti2 Cu1'
_cell_volume   69.18
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.58  1.0
  Ti  Ti1  1  0.0  0.0  0.09  1.0
  Ti  Ti2  1  0.5  0.5  0.22  1.0
  Cu  Cu3  1  0.5  0.5  0.68  1.0

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