data_Na2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   144.32
_cell_angle_beta   114.24
_cell_angle_gamma   77.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CdBr
_chemical_formula_sum   'Na2 Cd1 Br1'
_cell_volume   130.29
_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  0.93  0.0  0.1  1.0
  Na  Na3  1  0.0  0.42  0.83  1.0
  Cd  Cd1  1  0.0  0.0  0.93  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na2CdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   65.76
_cell_angle_beta   72.16
_cell_angle_gamma   72.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CdBr
_chemical_formula_sum   'Na2 Cd1 Br1'
_cell_volume   130.29
_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  0.07  0.1  1.0
  Na  Na1  1  0.42  -0.0  0.4  1.0
  Cd  Cd2  1  0.0  0.0  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Na Na Cd Br
Na Na Cd Br 0 3 + o o 0 1 + o o 0 1 + - - 1 3 o + + 1 2 o + o 2 3 o o + 