data_ZrAl2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   135.85
_cell_angle_beta   135.85
_cell_angle_gamma   64.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Sn
_chemical_formula_sum   'Zr1 Al2 Sn1'
_cell_volume   78.16
_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  Zr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.05  0.32  1.0
  Al  Al1  1  0.05  0.0  0.32  1.0
  Sn  Sn2  1  0.0  0.0  0.63  1.0

data_ZrAl2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.47
_cell_angle_alpha   90.0
_cell_angle_beta   122.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl2Sn
_chemical_formula_sum   'Zr2 Al4 Sn2'
_cell_volume   156.32
_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  0.47  0.47  0.26  1.0
  Sn  Sn2  2  0.0  0.0  0.63  1.0

Zr Al Al Sn