data_Zr2NbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   125.72
_cell_angle_beta   125.72
_cell_angle_gamma   80.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSi
_chemical_formula_sum   'Zr2 Nb1 Si1'
_cell_volume   75.98
_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  Zr2  1  0.25  0.0  0.88  1.0
  Zr  Zr3  1  0.0  0.25  0.88  1.0
  Nb  Nb0  1  0.0  0.0  0.76  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Zr2NbSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   130.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbSi
_chemical_formula_sum   'Zr4 Nb2 Si2'
_cell_volume   151.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.24  0.12  0.36  1.0
  Nb  Nb1  2  0.24  0.0  0.24  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

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