data_Zr2AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi
_chemical_formula_sum   'Zr4 Al2 Si2'
_cell_volume   150.02
_cell_formula_units_Z   2
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  Zr4  1  0.46  0.63  0.42  1.0
  Zr  Zr5  1  0.46  0.37  0.54  1.0
  Zr  Zr6  1  0.46  0.63  0.7  1.0
  Zr  Zr7  1  0.46  0.37  0.82  1.0
  Al  Al0  1  0.46  0.55  0.06  1.0
  Al  Al1  1  0.46  0.45  0.18  1.0
  Si  Si2  1  0.46  0.33  0.18  1.0
  Si  Si3  1  0.46  0.67  0.06  1.0

data_Zr2AlSi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.93
_cell_length_b   6.39
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.25
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2AlSi
_chemical_formula_sum   'Zr4 Al2 Si2'
_cell_volume   150.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.37  0.3  1.0
  Zr  Zr1  2  0.37  0.37  0.58  1.0
  Al  Al2  2  0.45  0.45  0.94  1.0
  Si  Si3  2  0.33  0.33  0.94  1.0

Zr Zr Zr Zr Al Al Si Si