data_NbZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   135.91
_cell_angle_beta   135.91
_cell_angle_gamma   64.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Si
_chemical_formula_sum   'Nb1 Zn2 Si1'
_cell_volume   60.45
_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  0.88  0.13  1.0
  Zn  Zn2  1  0.88  0.0  0.13  1.0
  Zn  Zn3  1  0.0  0.0  0.26  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_NbZn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.02
_cell_angle_alpha   112.05
_cell_angle_beta   112.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZn2Si
_chemical_formula_sum   'Nb1 Zn2 Si1'
_cell_volume   60.45
_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  0.24  0.13  0.24  1.0
  Zn  Zn1  1  0.13  0.24  0.24  1.0
  Zn  Zn2  1  0.26  0.26  0.26  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Nb Zn Zn Si
Nb Zn Zn Si 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 3 o o o 