data_[Mg6Mn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8006]
_cell_length_b [4.5886]
_cell_length_c [7.5583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgMn]
_chemical_formula_sum '[Mg6 Mn6]'
_cell_volume [198.0541]
_cell_formula_units_Z [6]
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
[
  Mg  Mg0  2  0.1304  0.2500  0.0712  1
  Mg  Mg1  2  0.3583  0.7500  0.9426  1
  Mg  Mg2  2  0.4737  0.2500  0.3928  1
  Mn  Mn3  2  0.0236  0.7500  0.5941  1
  Mn  Mn4  2  0.1765  0.7500  0.2913  1
  Mn  Mn5  2  0.2685  0.2500  0.7140  1
]