data_Zr2AlSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   27.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi4
_chemical_formula_sum   'Zr4 Al2 Si8'
_cell_volume   282.85
_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  Zr10  1  0.73  1.0  0.63  1.0
  Zr  Zr11  1  0.0  1.0  0.97  1.0
  Zr  Zr12  1  0.0  1.0  0.93  1.0
  Zr  Zr13  1  0.73  1.0  0.28  1.0
  Al  Al0  1  0.0  0.0  0.98  1.0
  Al  Al1  1  0.0  0.0  0.33  1.0
  Si  Si2  1  0.0  0.0  0.14  1.0
  Si  Si3  1  0.0  0.0  0.49  1.0
  Si  Si4  1  0.0  1.0  0.58  1.0
  Si  Si5  1  0.73  1.0  0.93  1.0
  Si  Si6  1  0.0  0.0  0.55  1.0
  Si  Si7  1  0.0  0.0  0.89  1.0
  Si  Si8  1  0.73  1.0  0.57  1.0
  Si  Si9  1  0.0  1.0  0.92  1.0

data_Zr2AlSi4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.46
_cell_length_b   5.99
_cell_length_c   27.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AlSi4
_chemical_formula_sum   'Zr8 Al4 Si16'
_cell_volume   565.71
_cell_formula_units_Z   4
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  0.93  1.0
  Zr  Zr1  2  0.0  0.0  0.97  1.0
  Zr  Zr2  2  0.23  0.5  0.28  1.0
  Zr  Zr3  2  0.23  0.5  0.63  1.0
  Al  Al4  2  0.0  0.0  0.33  1.0
  Al  Al5  2  0.0  0.0  0.98  1.0
  Si  Si6  2  0.0  0.0  0.14  1.0
  Si  Si7  2  0.0  0.0  0.49  1.0
  Si  Si8  2  0.0  0.0  0.55  1.0
  Si  Si9  2  0.0  0.0  0.89  1.0
  Si  Si10  2  0.0  0.0  0.58  1.0
  Si  Si11  2  0.0  0.0  0.92  1.0
  Si  Si12  2  0.23  0.5  0.57  1.0
  Si  Si13  2  0.23  0.5  0.93  1.0

Zr Zr Zr Zr Al Al Si Si Si Si Si Si Si Si