data_[Mn2Br8]
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 [6.5169]
_cell_length_b [8.8146]
_cell_length_c [21.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [107.7974]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnBr4]
_chemical_formula_sum '[Mn2 Br8]'
_cell_volume [1154.0483]
_cell_formula_units_Z [2]
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  0.0817  0.1216  0.5560  1
  Mn  Mn1  1  0.6518  0.2074  0.4634  1
  Br  Br2  1  0.0649  0.6725  0.4712  1
  Br  Br3  1  0.2032  0.1817  0.6597  1
  Br  Br4  1  0.2404  0.9025  0.5551  1
  Br  Br5  1  0.3854  0.3389  0.4944  1
  Br  Br6  1  0.4756  0.0951  0.3706  1
  Br  Br7  1  0.8261  0.2781  0.5689  1
  Br  Br8  1  0.8541  0.0083  0.4627  1
  Br  Br9  1  0.9051  0.4451  0.3979  1
]