data_MnW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   126.19
_cell_angle_beta   126.19
_cell_angle_gamma   79.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW2Br
_chemical_formula_sum   'Mn1 W2 Br1'
_cell_volume   66.85
_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  0.14  0.0  0.82  1.0
  W  W3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.0  0.14  0.82  1.0

data_MnW2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.74
_cell_angle_alpha   116.91
_cell_angle_beta   116.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW2Br
_chemical_formula_sum   'Mn1 W2 Br1'
_cell_volume   66.85
_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  0.64  0.64  0.64  1.0
  W  W2  1  0.82  0.68  0.68  1.0
  Br  Br3  1  0.68  0.82  0.68  1.0

Mn W W Br