data_MnAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsBr2
_chemical_formula_sum   'Mn1 As1 Br2'
_cell_volume   88.47
_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  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.52  0.0  0.0  1.0
  Br  Br1  1  0.76  0.17  0.72  1.0
  Br  Br2  1  0.76  0.83  0.72  1.0

data_MnAsBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.44
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnAsBr2
_chemical_formula_sum   'Mn1 As1 Br2'
_cell_volume   88.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  As  As1  1  -0.0  0.0  0.52  1.0
  Br  Br2  2  0.72  0.17  0.76  1.0

Mn As Br Br
Mn As Br Br 0 3 - - - 0 2 - o - 1 3 o - - 1 2 o o - 2 3 o - o 