data_[Mn3Br10]
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 [P31m]
_cell_length_a [10.3187]
_cell_length_b [10.3187]
_cell_length_c [19.6022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mn3Br10]
_chemical_formula_sum '[Mn3 Br10]'
_cell_volume [1807.5349]
_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  2  0.3333  0.6667  0.5755  1
  Mn  Mn1  1  0.0000  0.0000  0.3799  1
  Br  Br2  6  0.2049  0.4098  0.5752  1
  Br  Br3  3  0.0000  0.7923  0.3407  1
  Br  Br4  1  0.0000  0.0000  0.4960  1
]