data_ZrAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   3.88
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr4 Al4 Si4'
_cell_volume   209.76
_cell_formula_units_Z   4
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  Zr8  1  0.75  0.97  0.14  1.0
  Zr  Zr9  1  0.18  0.91  0.76  1.0
  Zr  Zr10  1  0.1  0.91  0.12  1.0
  Zr  Zr11  1  0.67  0.97  0.49  1.0
  Al  Al0  1  0.65  0.97  0.54  1.0
  Al  Al1  1  0.11  0.91  0.17  1.0
  Al  Al2  1  0.19  0.91  0.71  1.0
  Al  Al3  1  0.73  0.97  0.08  1.0
  Si  Si4  1  0.89  0.97  0.6  1.0
  Si  Si5  1  0.88  0.91  0.97  1.0
  Si  Si6  1  0.96  0.91  0.66  1.0
  Si  Si7  1  0.97  0.97  0.28  1.0

data_ZrAlSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.88
_cell_length_b   5.84
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr4 Al4 Si4'
_cell_volume   209.76
_cell_formula_units_Z   4
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  2  0.03  0.75  0.86  1.0
  Zr  Zr1  2  0.03  0.82  0.51  1.0
  Al  Al2  2  0.03  0.73  0.92  1.0
  Al  Al3  2  0.03  0.81  0.46  1.0
  Si  Si4  2  0.03  0.04  0.66  1.0
  Si  Si5  2  0.03  0.97  0.97  1.0

Zr Zr Zr Zr Al Al Al Al Si Si Si Si