data_[Ba3Mn3Zn6Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6357]
_cell_length_b [6.6357]
_cell_length_c [28.2217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaMn(ZnBr4)2]
_chemical_formula_sum '[Ba3 Mn3 Zn6 Br24]'
_cell_volume [1076.1809]
_cell_formula_units_Z [3]
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  3  -0.0000  0.0000  0.5000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  6  0.0000  0.0000  0.2558  1.0
  Br  Br3  18  0.0070  0.6483  0.2769  1.0
  Br  Br4  6  0.0000  0.0000  0.1696  1.0
]