data_[Mn6Cr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9121]
_cell_length_b [2.8206]
_cell_length_c [5.6548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnCr]
_chemical_formula_sum '[Mn6 Cr6]'
_cell_volume [134.8390]
_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
[
  Mn  Mn0  2  0.0225  0.0000  0.5539  1.0
  Mn  Mn1  2  0.1953  0.5000  0.8935  1.0
  Mn  Mn2  2  0.1991  0.5000  0.3868  1.0
  Cr  Cr3  2  0.0261  0.0000  0.0541  1.0
  Cr  Cr4  2  0.3585  0.0000  0.7228  1.0
  Cr  Cr5  2  0.3651  0.0000  0.2221  1.0
]