data_NbCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   2.76
_cell_angle_alpha   101.73
_cell_angle_beta   101.73
_cell_angle_gamma   112.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuSi2
_chemical_formula_sum   'Nb1 Cu1 Si2'
_cell_volume   58.43
_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  0.76  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.87  0.94  0.29  1.0
  Si  Si3  1  0.87  0.06  0.29  1.0

data_NbCuSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   112.33
_cell_angle_beta   101.73
_cell_angle_gamma   101.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuSi2
_chemical_formula_sum   'Nb1 Cu1 Si2'
_cell_volume   58.43
_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  0.0  0.76  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.29  0.87  0.06  1.0
  Si  Si3  1  0.29  0.87  0.94  1.0

Nb Cu Si Si