data_Zr2AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   9.8
_cell_length_c   9.8
_cell_angle_alpha   17.94
_cell_angle_beta   17.94
_cell_angle_gamma   17.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi
_chemical_formula_sum   'Zr2 Al1 Si1'
_cell_volume   77.92
_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  Zr2  1  0.0  0.0  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.05  1.0
  Al  Al0  1  0.0  0.0  0.24  1.0
  Si  Si1  1  0.0  0.0  0.82  1.0

data_Zr2AlSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.06
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AlSi
_chemical_formula_sum   'Zr4 Al2 Si2'
_cell_volume   155.84
_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  0.72  1.0
  Zr  Zr1  2  0.0  0.0  0.95  1.0
  Al  Al2  2  0.0  0.0  0.76  1.0
  Si  Si3  2  0.0  0.0  0.18  1.0

Zr Zr Al Si
Zr Zr Al Si 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 