data_MnSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   4.25
_cell_angle_alpha   93.87
_cell_angle_beta   93.87
_cell_angle_gamma   28.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeBr2
_chemical_formula_sum   'Mn1 Se1 Br2'
_cell_volume   114.13
_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  Mn2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.17  0.0  0.12  1.0
  Br  Br0  1  0.45  0.0  0.85  1.0
  Br  Br1  1  0.89  0.0  0.39  1.0

data_MnSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.25
_cell_length_c   7.55
_cell_angle_alpha   93.87
_cell_angle_beta   104.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeBr2
_chemical_formula_sum   'Mn1 Se1 Br2'
_cell_volume   114.13
_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
  Se  Se1  1  0.0  0.12  0.17  1.0
  Br  Br2  1  0.0  0.39  0.89  1.0
  Br  Br3  1  0.0  0.85  0.45  1.0

Mn Se Br Br