data_Zr2Al5Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   153.04
_cell_angle_beta   153.04
_cell_angle_gamma   38.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al5Si
_chemical_formula_sum   'Zr2 Al5 Si1'
_cell_volume   142.37
_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  0.63  1.0
  Zr  Zr7  1  0.0  0.0  0.09  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.06  0.0  0.98  1.0
  Al  Al2  1  0.0  0.06  0.98  1.0
  Al  Al3  1  0.0  0.06  0.37  1.0
  Al  Al4  1  0.06  0.0  0.37  1.0
  Si  Si5  1  0.0  0.0  0.36  1.0

data_Zr2Al5Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   109.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Al5Si
_chemical_formula_sum   'Zr4 Al10 Si2'
_cell_volume   284.74
_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  0.37  1.0
  Zr  Zr1  2  0.0  0.0  0.91  1.0
  Al  Al2  4  0.03  0.03  0.08  1.0
  Al  Al3  4  0.03  0.03  0.69  1.0
  Al  Al4  2  0.0  0.0  0.0  1.0
  Si  Si5  2  0.0  0.0  0.64  1.0

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