data_[Mn3Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0108]
_cell_length_b [9.5610]
_cell_length_c [18.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [108.9708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3Br7]
_chemical_formula_sum '[Mn3 Br7]'
_cell_volume [1160.5890]
_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  0.2208  0.6691  0.4931  1
  Mn  Mn1  1  0.8549  0.9468  0.4927  1
  Mn  Mn2  1  0.8576  0.3098  0.5022  1
  Br  Br3  1  0.0025  0.1419  0.5852  1
  Br  Br4  1  0.1122  0.8599  0.4263  1
  Br  Br5  1  0.1413  0.4386  0.4157  1
  Br  Br6  1  0.5280  0.2555  0.5449  1
  Br  Br7  1  0.5682  0.7400  0.5470  1
  Br  Br8  1  0.7449  0.1114  0.4061  1
  Br  Br9  1  0.9695  0.5270  0.5868  1
]