data_ZrAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   7.72
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si
_chemical_formula_sum   'Zr4 Al8 Si4'
_cell_volume   273.57
_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  Zr12  1  0.76  0.93  0.96  1.0
  Zr  Zr13  1  0.65  0.79  0.51  1.0
  Zr  Zr14  1  0.18  0.79  0.15  1.0
  Zr  Zr15  1  0.29  0.93  0.59  1.0
  Al  Al0  1  0.66  0.4  0.61  1.0
  Al  Al1  1  0.75  0.32  0.05  1.0
  Al  Al2  1  0.28  0.26  0.5  1.0
  Al  Al3  1  0.19  0.46  0.06  1.0
  Al  Al4  1  0.28  0.32  0.5  1.0
  Al  Al5  1  0.19  0.4  0.06  1.0
  Al  Al6  1  0.66  0.46  0.61  1.0
  Al  Al7  1  0.75  0.26  0.05  1.0
  Si  Si8  1  0.27  0.93  0.12  1.0
  Si  Si9  1  0.14  0.79  0.57  1.0
  Si  Si10  1  0.67  0.79  0.99  1.0
  Si  Si11  1  0.8  0.93  0.54  1.0

data_ZrAl2Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.11
_cell_length_b   6.94
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrAl2Si
_chemical_formula_sum   'Zr4 Al8 Si4'
_cell_volume   273.57
_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  0.09  0.71  0.43  1.0
  Zr  Zr1  2  0.46  0.18  0.43  1.0
  Al  Al2  2  0.0  0.72  0.04  1.0
  Al  Al3  2  0.0  0.72  0.1  1.0
  Al  Al4  2  0.45  0.81  0.96  1.0
  Al  Al5  2  0.45  0.81  0.9  1.0
  Si  Si6  2  0.07  0.8  0.57  1.0
  Si  Si7  2  0.49  0.33  0.57  1.0

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