data_FeCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   146.48
_cell_angle_beta   135.56
_cell_angle_gamma   56.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuSi
_chemical_formula_sum   'Fe1 Cu1 Si1'
_cell_volume   34.37
_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  Fe1  1  0.0  0.0  0.33  1.0
  Cu  Cu0  1  0.0  0.0  0.84  1.0
  Si  Si2  1  0.0  0.0  0.58  1.0

data_FeCuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   3.38
_cell_length_c   4.47
_cell_angle_alpha   112.22
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuSi
_chemical_formula_sum   'Fe1 Cu1 Si1'
_cell_volume   34.37
_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  0.67  0.67  0.67  1.0
  Cu  Cu1  1  0.16  0.16  0.16  1.0
  Si  Si2  1  0.42  0.42  0.42  1.0

Fe Cu Si
Fe Cu Si 0 2 o o o 1 2 o o o 