data_ZrCuSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.33
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   91.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuSn2
_chemical_formula_sum   'Zr1 Cu1 Sn2'
_cell_volume   84.5
_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  0.5  0.0  0.05  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.02  0.17  0.51  1.0
  Sn  Sn2  1  0.98  0.17  0.59  1.0

data_ZrCuSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.33
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   91.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuSn2
_chemical_formula_sum   'Zr1 Cu1 Sn2'
_cell_volume   84.5
_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  0.5  0.0  0.05  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.02  0.17  0.51  1.0
  Sn  Sn3  1  0.98  0.17  0.59  1.0

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