data_WSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   124.13
_cell_angle_beta   124.13
_cell_angle_gamma   82.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   WSe2Br
_chemical_formula_sum   'W1 Se2 Br1'
_cell_volume   73.61
_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
  W  W3  1  0.0  0.0  0.61  1.0
  Se  Se1  1  0.26  0.0  0.8  1.0
  Se  Se2  1  0.0  0.26  0.8  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_WSe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   131.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   WSe2Br
_chemical_formula_sum   'W2 Se4 Br2'
_cell_volume   147.22
_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
  W  W0  2  0.39  0.0  0.39  1.0
  Se  Se1  4  0.32  0.13  0.45  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

W Se Se Br