data_MgW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   5.2
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   95.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2Br
_chemical_formula_sum   'Mg1 W2 Br1'
_cell_volume   80.78
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.86  0.6  0.9  1.0
  W  W3  1  0.01  0.6  0.81  1.0
  Br  Br0  1  0.44  0.0  0.35  1.0

data_MgW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.72
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2Br
_chemical_formula_sum   'Mg1 W2 Br1'
_cell_volume   80.78
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.14  0.1  0.4  1.0
  W  W2  1  0.99  0.19  0.4  1.0
  Br  Br3  1  0.56  0.65  0.0  1.0

Mg W W Br