data_GaW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.42
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   94.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaW2Br
_chemical_formula_sum   'Ga1 W2 Br1'
_cell_volume   88.48
_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
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.9  0.21  0.9  1.0
  W  W3  1  0.98  0.21  0.06  1.0
  Br  Br0  1  0.44  0.0  0.98  1.0

data_GaW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.42
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   94.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaW2Br
_chemical_formula_sum   'Ga1 W2 Br1'
_cell_volume   88.48
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.9  0.21  0.9  1.0
  W  W2  1  0.98  0.21  0.06  1.0
  Br  Br3  1  0.44  0.0  0.98  1.0

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