data_Zr2AlSi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   149.26
_cell_angle_beta   120.43
_cell_angle_gamma   68.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi5
_chemical_formula_sum   'Zr2 Al1 Si5'
_cell_volume   140.39
_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  0.82  0.0  0.95  1.0
  Zr  Zr7  1  0.0  0.41  0.72  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.41  0.0  1.0
  Si  Si2  1  0.0  0.44  0.5  1.0
  Si  Si3  1  0.82  0.97  0.17  1.0
  Si  Si4  1  0.82  0.97  0.83  1.0
  Si  Si5  1  0.0  0.44  0.84  1.0

data_Zr2AlSi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   6.81
_cell_length_c   6.86
_cell_angle_alpha   119.78
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi5
_chemical_formula_sum   'Zr2 Al1 Si5'
_cell_volume   140.39
_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  0.28  0.69  0.69  1.0
  Zr  Zr1  1  0.87  0.05  0.87  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  -0.0  0.41  0.41  1.0
  Si  Si4  1  0.16  0.6  0.6  1.0
  Si  Si5  1  0.5  0.94  0.94  1.0
  Si  Si6  1  0.65  0.79  0.61  1.0
  Si  Si7  1  0.99  0.14  0.96  1.0

Zr Zr Al Si Si Si Si Si