data_ZrAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   124.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr3 Al3 Si3'
_cell_volume   165.16
_cell_formula_units_Z   3
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  Zr6  1  0.86  0.7  0.8  1.0
  Zr  Zr7  1  0.86  0.3  0.8  1.0
  Zr  Zr8  1  0.86  0.0  0.13  1.0
  Al  Al0  1  0.0  0.95  0.72  1.0
  Al  Al1  1  0.0  0.05  0.72  1.0
  Al  Al2  1  0.0  0.0  0.29  1.0
  Si  Si3  1  0.0  0.0  0.11  1.0
  Si  Si4  1  0.86  0.38  0.24  1.0
  Si  Si5  1  0.86  0.62  0.24  1.0

data_ZrAlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   6.81
_cell_length_c   7.37
_cell_angle_alpha   117.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr3 Al3 Si3'
_cell_volume   165.16
_cell_formula_units_Z   3
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  Zr0  1  0.86  0.2  0.5  1.0
  Zr  Zr1  1  0.86  0.2  0.9  1.0
  Zr  Zr2  1  0.86  0.87  0.87  1.0
  Al  Al3  1  -0.0  0.28  0.23  1.0
  Al  Al4  1  -0.0  0.71  0.71  1.0
  Al  Al5  1  -0.0  0.28  0.33  1.0
  Si  Si6  1  -0.0  0.89  0.89  1.0
  Si  Si7  1  0.86  0.76  0.14  1.0
  Si  Si8  1  0.86  0.76  0.38  1.0

Zr Zr Zr Al Al Al Si Si Si
Zr Zr Zr Al Al Al Si Si Si 0 3 + o o 0 6 + + + 0 2 o + + 1 4 + o o 2 6 + o o 2 5 + o o 3 4 o + o 5 6 o o o 7 8 o o o 