data_[Mn1Ga6Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5568]
_cell_length_b [8.7078]
_cell_length_c [11.1267]
_cell_angle_alpha [97.3464]
_cell_angle_beta [97.3091]
_cell_angle_gamma [101.6915]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn(GaBr2)6]
_chemical_formula_sum '[Mn1 Ga6 Br12]'
_cell_volume [702.1983]
_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  0.0000  0.0000  0.0000  1
  Ga  Ga1  2  0.1342  0.4821  0.1321  1
  Ga  Ga2  2  0.2529  0.2963  0.7053  1
  Ga  Ga3  2  0.3646  0.8847  0.8160  1
  Br  Br4  2  0.0273  0.6393  0.3626  1
  Br  Br5  2  0.0594  0.1859  0.2140  1
  Br  Br6  2  0.2568  0.2412  0.9146  1
  Br  Br7  2  0.2757  0.8712  0.0659  1
  Br  Br8  2  0.3077  0.0794  0.5829  1
  Br  Br9  2  0.4949  0.5249  0.7215  1
]