data_Zr(Al2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(Al2Si)2
_chemical_formula_sum   'Zr1 Al4 Si2'
_cell_volume   156.3
_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  1.0  0.24  0.48  1.0
  Al  Al0  1  1.0  0.24  0.67  1.0
  Al  Al1  1  1.0  0.24  0.56  1.0
  Al  Al2  1  0.0  0.0  0.18  1.0
  Al  Al3  1  0.0  0.0  0.24  1.0
  Si  Si4  1  0.0  0.0  0.71  1.0
  Si  Si5  1  0.94  0.12  0.3  1.0

data_Zr(Al2Si)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   12.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(Al2Si)2
_chemical_formula_sum   'Zr1 Al4 Si2'
_cell_volume   156.3
_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  1.0  0.24  0.48  1.0
  Al  Al1  1  0.0  0.0  0.18  1.0
  Al  Al2  1  0.0  0.0  0.24  1.0
  Al  Al3  1  1.0  0.24  0.56  1.0
  Al  Al4  1  1.0  0.24  0.67  1.0
  Si  Si5  1  0.0  0.0  0.71  1.0
  Si  Si6  1  0.94  0.12  0.3  1.0

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