data_Zr2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.63
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   94.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCu
_chemical_formula_sum   'Zr2 V1 Cu1'
_cell_volume   72.73
_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  Zr2  1  0.68  0.31  0.42  1.0
  Zr  Zr3  1  0.49  0.0  0.7  1.0
  V  V1  1  0.96  0.0  0.01  1.0
  Cu  Cu0  1  0.99  0.31  0.13  1.0

data_Zr2VCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.63
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   94.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCu
_chemical_formula_sum   'Zr2 V1 Cu1'
_cell_volume   72.73
_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  0.49  0.0  0.7  1.0
  Zr  Zr1  1  0.68  0.31  0.42  1.0
  V  V2  1  0.96  0.0  0.01  1.0
  Cu  Cu3  1  0.99  0.31  0.13  1.0

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