data_Zr3Al2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al2Si3
_chemical_formula_sum   'Zr3 Al2 Si3'
_cell_volume   142.36
_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  Zr5  1  0.2  0.0  0.9  1.0
  Zr  Zr6  1  0.9  0.9  0.9  1.0
  Zr  Zr7  1  0.19  0.8  0.9  1.0
  Al  Al0  1  0.0  0.8  0.0  1.0
  Al  Al1  1  0.29  0.9  0.0  1.0
  Si  Si2  1  0.86  0.0  0.0  1.0
  Si  Si3  1  0.57  0.21  0.0  1.0
  Si  Si4  1  0.86  0.5  0.0  1.0

data_Zr3Al2Si3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al2Si3
_chemical_formula_sum   'Zr3 Al2 Si3'
_cell_volume   142.36
_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  0.9  0.19  0.8  1.0
  Zr  Zr1  1  0.9  0.2  0.0  1.0
  Zr  Zr2  1  0.9  0.9  0.9  1.0
  Al  Al3  1  -0.0  0.29  0.9  1.0
  Al  Al4  1  -0.0  0.0  0.8  1.0
  Si  Si5  1  -0.0  0.86  0.5  1.0
  Si  Si6  1  -0.0  0.86  0.0  1.0
  Si  Si7  1  -0.0  0.57  0.21  1.0

Zr Zr Zr Al Al Si Si Si
Zr Zr Zr Al Al Si Si Si 0 3 o - + 0 4 o - + 0 2 o - o 0 6 o o + 1 5 o + + 1 3 + o + 2 4 o o + 2 3 o o + 2 7 - o + 3 7 - o o 4 6 o + o 6 7 o o o 