data_ZrAlSi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi5
_chemical_formula_sum   'Zr1 Al1 Si5'
_cell_volume   117.17
_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  Zr6  1  0.0  0.0  0.21  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.87  0.87  0.21  1.0
  Si  Si2  1  0.0  0.87  0.49  1.0
  Si  Si3  1  0.87  0.0  0.49  1.0
  Si  Si4  1  0.0  0.87  0.93  1.0
  Si  Si5  1  0.87  0.0  0.93  1.0

data_ZrAlSi5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAlSi5
_chemical_formula_sum   'Zr2 Al2 Si10'
_cell_volume   234.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.21  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.43  0.43  0.49  1.0
  Si  Si3  4  0.43  0.43  0.93  1.0
  Si  Si4  2  0.37  0.5  0.21  1.0

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