data_ScCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   2.77
_cell_angle_alpha   103.93
_cell_angle_beta   103.93
_cell_angle_gamma   119.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Si
_chemical_formula_sum   'Sc1 Cu2 Si1'
_cell_volume   60.04
_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  0.68  0.0  0.0  1.0
  Cu  Cu0  1  0.68  0.3  0.22  1.0
  Cu  Cu1  1  0.68  0.7  0.22  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_ScCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.72
_cell_length_c   5.32
_cell_angle_alpha   115.58
_cell_angle_beta   103.93
_cell_angle_gamma   92.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Si
_chemical_formula_sum   'Sc1 Cu2 Si1'
_cell_volume   60.04
_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  0.68  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.51  0.3  0.98  1.0
  Cu  Cu3  1  0.92  0.7  0.38  1.0

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