data_NaMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMnBr2
_chemical_formula_sum   'Na1 Mn1 Br2'
_cell_volume   99.63
_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
  Na  Na3  1  0.0  0.0  0.18  1.0
  Mn  Mn2  1  0.05  0.05  0.36  1.0
  Br  Br0  1  0.05  0.05  0.13  1.0
  Br  Br1  1  0.0  0.0  0.19  1.0

data_NaMnBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMnBr2
_chemical_formula_sum   'Na2 Mn2 Br4'
_cell_volume   199.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.0  0.0  0.18  1.0
  Mn  Mn1  2  0.05  0.0  0.36  1.0
  Br  Br2  2  0.0  0.0  0.19  1.0
  Br  Br3  2  0.05  0.0  0.13  1.0

Na Mn Br Br
Na Mn Br Br 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 2 3 o o o 