data_ScCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   135.97
_cell_angle_beta   135.97
_cell_angle_gamma   64.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuSi2
_chemical_formula_sum   'Sc1 Cu1 Si2'
_cell_volume   60.03
_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  0.25  1.0
  Cu  Cu0  1  0.88  0.0  0.13  1.0
  Si  Si2  1  0.0  0.88  0.13  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_ScCuSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.01
_cell_angle_alpha   112.01
_cell_angle_beta   112.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuSi2
_chemical_formula_sum   'Sc1 Cu1 Si2'
_cell_volume   60.03
_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  0.25  0.25  0.25  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.13  0.25  0.25  1.0
  Si  Si3  1  0.25  0.13  0.25  1.0

Sc Cu Si Si