data_MnW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   147.14
_cell_angle_beta   130.44
_cell_angle_gamma   60.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW2Br
_chemical_formula_sum   'Mn1 W2 Br1'
_cell_volume   61.87
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.23  0.26  1.0
  W  W3  1  0.51  0.0  0.33  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0

data_MnW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.47
_cell_length_c   5.33
_cell_angle_alpha   114.78
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW2Br
_chemical_formula_sum   'Mn1 W2 Br1'
_cell_volume   61.87
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.17  0.67  0.17  1.0
  W  W2  1  0.74  0.97  0.97  1.0
  Br  Br3  1  0.4  0.4  0.4  1.0

Mn W W Br