data_ZrReSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   142.56
_cell_angle_beta   130.17
_cell_angle_gamma   63.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReSn2
_chemical_formula_sum   'Zr1 Re1 Sn2'
_cell_volume   81.63
_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  0.96  1.0
  Re  Re0  1  0.0  0.37  0.35  1.0
  Sn  Sn1  1  0.0  0.0  0.35  1.0
  Sn  Sn2  1  0.81  0.0  0.42  1.0

data_ZrReSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.74
_cell_length_c   5.62
_cell_angle_alpha   114.92
_cell_angle_beta   108.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReSn2
_chemical_formula_sum   'Zr1 Re1 Sn2'
_cell_volume   81.63
_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  0.0  0.96  0.96  1.0
  Re  Re1  1  0.63  0.98  0.98  1.0
  Sn  Sn2  1  0.0  0.35  0.35  1.0
  Sn  Sn3  1  0.0  0.42  0.62  1.0

Zr Re Sn Sn
Zr Re Sn Sn 0 1 o o + 2 3 - o o 