data_ZrWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrWBr2
_chemical_formula_sum   'Zr1 W1 Br2'
_cell_volume   73.87
_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  0.0  1.0
  W  W2  1  0.21  0.0  0.0  1.0
  Br  Br0  1  0.61  0.38  0.77  1.0
  Br  Br1  1  0.61  0.62  0.77  1.0

data_ZrWBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.54
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrWBr2
_chemical_formula_sum   'Zr1 W1 Br2'
_cell_volume   73.87
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.0  0.0  0.21  1.0
  Br  Br2  2  0.77  0.38  0.61  1.0

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