data_Zr(AlSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   145.84
_cell_angle_beta   145.84
_cell_angle_gamma   49.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(AlSi)2
_chemical_formula_sum   'Zr1 Al2 Si2'
_cell_volume   84.42
_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  Zr4  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.9  0.94  1.0
  Al  Al1  1  0.9  0.0  0.94  1.0
  Si  Si2  1  0.0  0.0  0.05  1.0
  Si  Si3  1  0.0  0.0  0.7  1.0

data_Zr(AlSi)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   114.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr(AlSi)2
_chemical_formula_sum   'Zr2 Al4 Si4'
_cell_volume   168.83
_cell_formula_units_Z   2
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  0.0  1.0
  Al  Al1  4  0.49  0.45  0.04  1.0
  Si  Si2  2  0.05  0.0  0.05  1.0
  Si  Si3  2  0.2  0.5  0.7  1.0

Zr Al Al Si Si