data_NaCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.39
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   104.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2Br
_chemical_formula_sum   'Na1 Cu2 Br1'
_cell_volume   78.22
_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  Na3  1  0.04  0.0  0.21  1.0
  Cu  Cu1  1  0.25  0.0  0.1  1.0
  Cu  Cu2  1  0.49  0.69  0.44  1.0
  Br  Br0  1  0.8  0.69  0.68  1.0

data_NaCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.51
_cell_length_c   6.78
_cell_angle_alpha   104.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2Br
_chemical_formula_sum   'Na1 Cu2 Br1'
_cell_volume   78.22
_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  0.0  0.96  0.79  1.0
  Cu  Cu1  1  0.0  0.75  0.9  1.0
  Cu  Cu2  1  0.31  0.51  0.56  1.0
  Br  Br3  1  0.31  0.2  0.32  1.0

Na Cu Cu Br