data_NbCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   149.2
_cell_angle_beta   140.34
_cell_angle_gamma   51.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuSi
_chemical_formula_sum   'Nb1 Cu1 Si1'
_cell_volume   43.17
_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
  Nb  Nb1  1  0.0  0.0  0.15  1.0
  Cu  Cu0  1  0.0  0.0  0.03  1.0
  Si  Si2  1  0.0  0.0  0.23  1.0

data_NbCuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   3.46
_cell_length_c   5.1
_cell_angle_alpha   109.83
_cell_angle_beta   105.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuSi
_chemical_formula_sum   'Nb1 Cu1 Si1'
_cell_volume   43.17
_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
  Nb  Nb0  1  0.85  0.85  0.85  1.0
  Si  Si1  1  0.77  0.77  0.77  1.0
  Cu  Cu2  1  0.97  0.97  0.97  1.0

Nb Cu Si
Nb Cu Si 0 2 o o o 0 1 o o o 