data_ZrAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   2.95
_cell_angle_alpha   99.88
_cell_angle_beta   99.88
_cell_angle_gamma   119.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si
_chemical_formula_sum   'Zr1 Al2 Si1'
_cell_volume   70.23
_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  Zr3  1  0.73  0.0  0.0  1.0
  Al  Al0  1  0.87  0.68  0.39  1.0
  Al  Al1  1  0.87  0.32  0.39  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.25
_cell_length_c   5.38
_cell_angle_alpha   115.49
_cell_angle_beta   99.88
_cell_angle_gamma   102.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si
_chemical_formula_sum   'Zr1 Al2 Si1'
_cell_volume   70.23
_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  0.73  1.0
  Al  Al1  1  0.07  0.68  0.54  1.0
  Al  Al2  1  0.71  0.32  0.19  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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