data_ZrAl2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si3
_chemical_formula_sum   'Zr1 Al2 Si3'
_cell_volume   98.35
_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  Zr5  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.57  0.49  0.0  1.0
  Al  Al1  1  0.0  0.97  0.0  1.0
  Si  Si2  1  0.71  0.23  0.15  1.0
  Si  Si3  1  0.29  0.23  0.15  1.0
  Si  Si4  1  0.57  0.0  0.15  1.0

data_ZrAl2Si3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si3
_chemical_formula_sum   'Zr1 Al2 Si3'
_cell_volume   98.35
_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  Zr0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  -0.0  0.57  0.49  1.0
  Al  Al2  1  0.0  0.0  0.97  1.0
  Si  Si3  1  0.15  0.29  0.23  1.0
  Si  Si4  1  0.15  0.57  0.0  1.0
  Si  Si5  1  0.15  0.71  0.23  1.0

Zr Al Al Si Si Si
Zr Al Al Si Si Si 0 2 o - o 0 4 o o o 1 4 o o o 2 4 o + o 3 5 o o o 