data_ScCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   125.7
_cell_angle_beta   123.18
_cell_angle_gamma   82.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Si
_chemical_formula_sum   'Sc1 Cu2 Si1'
_cell_volume   56.17
_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  0.0  0.32  1.0
  Cu  Cu0  1  0.01  0.0  0.64  1.0
  Cu  Cu1  1  0.0  0.1  0.68  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   4.03
_cell_length_b   4.2
_cell_length_c   4.41
_cell_angle_alpha   118.41
_cell_angle_beta   117.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Si
_chemical_formula_sum   'Sc1 Cu2 Si1'
_cell_volume   56.17
_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  0.32  0.32  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.64  0.63  1.0
  Cu  Cu3  1  0.9  0.58  0.58  1.0

Sc Cu Cu Si