data_ZrAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr2 Al2 Si2'
_cell_volume   117.15
_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  0.24  0.29  0.58  1.0
  Zr  Zr5  1  0.24  0.29  0.18  1.0
  Al  Al0  1  0.0  0.0  0.38  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.58  0.18  1.0
  Si  Si3  1  0.0  0.58  0.58  1.0

data_ZrAlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr2 Al2 Si2'
_cell_volume   117.15
_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  Zr0  1  0.24  0.29  0.18  1.0
  Zr  Zr1  1  0.24  0.29  0.58  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.38  1.0
  Si  Si4  1  0.0  0.58  0.18  1.0
  Si  Si5  1  0.0  0.58  0.58  1.0

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