data_NaVCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48
_cell_length_b   4.66
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaVCu2
_chemical_formula_sum   'Na1 V1 Cu2'
_cell_volume   58.11
_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
  Na  Na2  1  0.95  0.0  0.23  1.0
  V  V3  1  0.83  0.33  0.16  1.0
  Cu  Cu0  1  0.09  0.0  0.75  1.0
  Cu  Cu1  1  0.15  0.33  0.44  1.0

data_NaVCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.66
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaVCu2
_chemical_formula_sum   'Na1 V1 Cu2'
_cell_volume   58.11
_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
  Na  Na0  1  0.95  0.0  0.23  1.0
  V  V1  1  0.83  0.33  0.16  1.0
  Cu  Cu2  1  0.09  0.0  0.75  1.0
  Cu  Cu3  1  0.15  0.33  0.44  1.0

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