data_ZrAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   11.04
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr4 Al4 Si4'
_cell_volume   256.73
_cell_formula_units_Z   4
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  Zr8  1  0.0  0.28  0.82  1.0
  Zr  Zr9  1  0.03  0.24  0.92  1.0
  Zr  Zr10  1  0.03  0.8  0.92  1.0
  Zr  Zr11  1  0.0  0.76  0.82  1.0
  Al  Al0  1  0.0  0.24  0.55  1.0
  Al  Al1  1  0.03  0.28  0.19  1.0
  Al  Al2  1  0.03  0.76  0.19  1.0
  Al  Al3  1  0.0  0.81  0.55  1.0
  Si  Si4  1  0.0  0.27  0.39  1.0
  Si  Si5  1  0.03  0.25  0.35  1.0
  Si  Si6  1  0.03  0.8  0.35  1.0
  Si  Si7  1  0.0  0.77  0.39  1.0

data_ZrAlSi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.05
_cell_length_b   11.04
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrAlSi
_chemical_formula_sum   'Zr4 Al4 Si4'
_cell_volume   256.73
_cell_formula_units_Z   4
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  0.0  0.26  0.82  1.0
  Zr  Zr1  2  0.03  0.22  0.92  1.0
  Al  Al2  2  0.0  0.22  0.55  1.0
  Al  Al3  2  0.03  0.26  0.19  1.0
  Si  Si4  2  0.0  0.25  0.39  1.0
  Si  Si5  2  0.03  0.23  0.35  1.0

Zr Zr Zr Zr Al Al Al Al Si Si Si Si
Zr Zr Zr Zr Al Al Al Al Si Si Si Si 0 1 o o o 2 3 o o o 4 9 o o o 4 8 o o o 5 8 o o o 5 9 o o o 6 11 o o o 6 10 o o o 7 11 o o o 7 10 o o o 8 9 o o o 10 11 o o o 