data_FeCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.44
_cell_angle_alpha   108.83
_cell_angle_beta   108.83
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Si
_chemical_formula_sum   'Fe1 Cu2 Si1'
_cell_volume   47.52
_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
  Fe  Fe2  1  0.56  0.0  0.81  1.0
  Cu  Cu0  1  0.71  0.0  0.99  1.0
  Cu  Cu1  1  0.04  0.0  0.34  1.0
  Si  Si3  1  0.97  0.0  0.31  1.0

data_FeCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.44
_cell_length_c   4.53
_cell_angle_alpha   108.83
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Si
_chemical_formula_sum   'Fe1 Cu2 Si1'
_cell_volume   47.52
_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
  Fe  Fe0  1  0.0  0.81  0.56  1.0
  Si  Si1  1  0.0  0.31  0.97  1.0
  Cu  Cu2  1  0.0  0.34  0.04  1.0
  Cu  Cu3  1  0.0  0.99  0.71  1.0

Fe Cu Cu Si
Fe Cu Cu Si 0 1 o o o 2 3 - o o 