data_BaMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.91
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Br
_chemical_formula_sum   'Ba1 Mn2 Br1'
_cell_volume   111.45
_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
  Ba  Ba0  1  0.46  0.96  0.75  1.0
  Mn  Mn2  1  0.45  0.96  0.74  1.0
  Mn  Mn3  1  0.43  0.0  0.01  1.0
  Br  Br1  1  0.54  0.0  0.62  1.0

data_BaMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.91
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Br
_chemical_formula_sum   'Ba1 Mn2 Br1'
_cell_volume   111.45
_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
  Ba  Ba0  1  0.46  0.96  0.75  1.0
  Mn  Mn1  1  0.43  0.0  0.01  1.0
  Mn  Mn2  1  0.45  0.96  0.74  1.0
  Br  Br3  1  0.54  0.0  0.62  1.0

Ba Mn Mn Br