data_ZrCu2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   2.95
_cell_angle_alpha   102.65
_cell_angle_beta   102.65
_cell_angle_gamma   114.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Sn
_chemical_formula_sum   'Zr1 Cu2 Sn1'
_cell_volume   71.57
_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
  Cu  Cu0  1  0.86  0.28  0.35  1.0
  Cu  Cu1  1  0.86  0.72  0.35  1.0
  Sn  Sn2  1  0.91  0.0  0.0  1.0

data_ZrCu2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.35
_cell_length_c   5.41
_cell_angle_alpha   117.71
_cell_angle_beta   102.65
_cell_angle_gamma   96.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Sn
_chemical_formula_sum   'Zr1 Cu2 Sn1'
_cell_volume   71.57
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.07  0.72  0.58  1.0
  Cu  Cu2  1  0.63  0.28  0.14  1.0
  Sn  Sn3  1  0.0  0.0  0.91  1.0

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