data_ZrAl2Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   155.95
_cell_angle_beta   107.78
_cell_angle_gamma   77.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si5
_chemical_formula_sum   'Zr1 Al2 Si5'
_cell_volume   127.88
_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  Zr7  1  0.0  0.09  0.0  1.0
  Al  Al0  1  0.0  0.0  0.15  1.0
  Al  Al1  1  0.0  0.0  0.67  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.45  0.89  0.73  1.0
  Si  Si4  1  0.0  0.2  0.68  1.0
  Si  Si5  1  0.0  0.2  0.15  1.0
  Si  Si6  1  0.45  0.89  0.27  1.0

data_ZrAl2Si5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   72.22
_cell_angle_beta   77.97
_cell_angle_gamma   77.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Si5
_chemical_formula_sum   'Zr1 Al2 Si5'
_cell_volume   127.88
_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  0.09  -0.0  0.91  1.0
  Al  Al1  1  0.0  -0.0  0.15  1.0
  Al  Al2  1  0.0  0.0  0.67  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Si  Si4  1  0.2  0.0  0.48  1.0
  Si  Si5  1  0.2  -0.0  0.95  1.0
  Si  Si6  1  0.89  0.55  0.38  1.0
  Si  Si7  1  0.89  0.55  0.84  1.0

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