data_NaW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   3.09
_cell_angle_alpha   103.15
_cell_angle_beta   103.15
_cell_angle_gamma   132.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaW2Br
_chemical_formula_sum   'Na1 W2 Br1'
_cell_volume   81.45
_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  Na1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.32  0.03  0.0  1.0
  W  W3  1  0.32  0.97  0.0  1.0
  Br  Br0  1  0.65  0.0  0.0  1.0

data_NaW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.35
_cell_length_c   6.62
_cell_angle_alpha   108.95
_cell_angle_beta   103.15
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaW2Br
_chemical_formula_sum   'Na1 W2 Br1'
_cell_volume   81.45
_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  0.0  0.0  1.0
  W  W1  1  0.03  0.03  0.36  1.0
  W  W2  1  0.97  0.97  0.29  1.0
  Br  Br3  1  0.0  0.0  0.65  1.0

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