data_LiMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   5.43
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Br
_chemical_formula_sum   'Li1 Mn2 Br1'
_cell_volume   75.98
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.83  0.71  0.06  1.0
  Mn  Mn3  1  0.35  0.71  0.23  1.0
  Br  Br0  1  0.59  0.0  0.15  1.0

data_LiMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.29
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Br
_chemical_formula_sum   'Li1 Mn2 Br1'
_cell_volume   75.98
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.17  0.94  0.29  1.0
  Mn  Mn2  1  0.65  0.77  0.29  1.0
  Br  Br3  1  0.41  0.85  0.0  1.0

Li Mn Mn Br