data_ZrW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76
_cell_length_b   9.76
_cell_length_c   9.76
_cell_angle_alpha   17.58
_cell_angle_beta   17.58
_cell_angle_gamma   17.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW2Br
_chemical_formula_sum   'Zr1 W2 Br1'
_cell_volume   74.06
_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
  Zr  Zr3  1  0.0  0.0  0.41  1.0
  W  W1  1  0.0  0.0  0.46  1.0
  W  W2  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrW2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   9.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrW2Br
_chemical_formula_sum   'Zr2 W4 Br2'
_cell_volume   148.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  -0.0  0.0  0.59  1.0
  W  W1  2  -0.0  0.0  0.54  1.0
  W  W2  2  -0.0  0.0  0.63  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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