data_MnAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   4.45
_cell_angle_alpha   98.31
_cell_angle_beta   98.31
_cell_angle_gamma   29.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsBr2
_chemical_formula_sum   'Mn1 As1 Br2'
_cell_volume   101.31
_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  0.29  0.0  0.2  1.0
  Br  Br1  1  0.01  0.0  0.52  1.0
  Br  Br2  1  0.57  0.0  0.87  1.0

data_MnAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.45
_cell_length_c   6.85
_cell_angle_alpha   98.31
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsBr2
_chemical_formula_sum   'Mn1 As1 Br2'
_cell_volume   101.31
_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
  As  As1  1  0.0  0.2  0.29  1.0
  Br  Br2  1  0.0  0.52  0.01  1.0
  Br  Br3  1  0.0  0.87  0.57  1.0

Mn As Br Br