data_Na2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.59
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuBr
_chemical_formula_sum   'Na2 Cu1 Br1'
_cell_volume   93.13
_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  0.82  0.8  0.8  1.0
  Na  Na3  1  0.7  0.8  0.38  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.95  0.0  0.59  1.0

data_Na2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.61
_cell_length_c   7.18
_cell_angle_alpha   90.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuBr
_chemical_formula_sum   'Na2 Cu1 Br1'
_cell_volume   93.13
_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  0.2  0.18  0.2  1.0
  Na  Na1  1  0.2  0.3  0.62  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.05  0.41  1.0

Na Na Cu Br