data_Mn2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.09
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2WBr
_chemical_formula_sum   'Mn2 W1 Br1'
_cell_volume   70.35
_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  0.08  0.54  0.16  1.0
  Mn  Mn2  1  0.96  0.54  0.12  1.0
  W  W3  1  0.52  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.13
_cell_length_c   7.28
_cell_angle_alpha   90.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2WBr
_chemical_formula_sum   'Mn2 W1 Br1'
_cell_volume   70.35
_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  0.46  0.04  0.88  1.0
  Mn  Mn1  1  0.46  0.92  0.84  1.0
  W  W2  1  0.0  0.48  0.36  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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