data_MnSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeBr2
_chemical_formula_sum   'Mn1 Se1 Br2'
_cell_volume   118.65
_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  0.13  1.0
  Se  Se3  1  0.66  0.0  0.44  1.0
  Br  Br0  1  0.0  0.0  0.31  1.0
  Br  Br1  1  0.66  0.0  0.97  1.0

data_MnSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.77
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeBr2
_chemical_formula_sum   'Mn1 Se1 Br2'
_cell_volume   118.65
_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  0.13  1.0
  Se  Se1  1  0.0  0.66  0.44  1.0
  Br  Br2  1  0.0  0.0  0.31  1.0
  Br  Br3  1  0.0  0.66  0.97  1.0

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