data_ZrNb2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Si
_chemical_formula_sum   'Zr1 Nb2 Si1'
_cell_volume   70.87
_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
  Zr  Zr3  1  0.05  0.0  0.0  1.0
  Nb  Nb0  1  0.52  0.42  0.85  1.0
  Nb  Nb1  1  0.52  0.58  0.85  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrNb2Si
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.69
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrNb2Si
_chemical_formula_sum   'Zr1 Nb2 Si1'
_cell_volume   70.91
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.0  0.0  0.05  1.0
  Nb  Nb1  2  0.85  0.42  0.52  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

Zr Nb Nb Si
Zr Nb Nb Si 0 3 o o o 1 2 o o o 