data_Zr5Al2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   157.57
_cell_angle_beta   126.92
_cell_angle_gamma   58.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Al2Si
_chemical_formula_sum   'Zr5 Al2 Si1'
_cell_volume   166.51
_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  0.0  0.66  0.0  1.0
  Zr  Zr4  1  0.0  0.12  0.33  1.0
  Zr  Zr5  1  0.59  0.54  0.82  1.0
  Zr  Zr6  1  0.59  0.54  0.18  1.0
  Zr  Zr7  1  0.0  0.12  0.97  1.0
  Al  Al0  1  0.59  0.0  0.22  1.0
  Al  Al1  1  0.0  0.66  0.93  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Zr5Al2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   7.32
_cell_length_c   8.19
_cell_angle_alpha   116.54
_cell_angle_beta   101.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Al2Si
_chemical_formula_sum   'Zr5 Al2 Si1'
_cell_volume   166.51
_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  0.66  0.66  1.0
  Zr  Zr1  1  0.03  0.16  0.16  1.0
  Zr  Zr2  1  0.41  0.35  0.95  1.0
  Zr  Zr3  1  0.67  0.79  0.79  1.0
  Zr  Zr4  1  0.77  0.72  0.31  1.0
  Al  Al5  1  0.07  0.73  0.73  1.0
  Al  Al6  1  0.37  0.78  0.37  1.0
  Si  Si7  1  0.0  0.0  0.0  1.0

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