data_[Mn6B8Mo6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1439]
_cell_length_b [8.1308]
_cell_length_c [8.0433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mn3B4Mo3]
_chemical_formula_sum '[Mn6 B8 Mo6]'
_cell_volume [205.6038]
_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  4  0.0000  0.2470  0.2517  1.0
  Mn  Mn1  2  0.5000  0.0000  0.3226  1.0
  B  B2  4  0.0000  0.1111  0.4905  1.0
  B  B3  2  0.0000  0.0000  0.1238  1.0
  B  B4  2  0.0000  0.0000  0.8882  1.0
  Mo  Mo5  4  0.5000  0.1782  0.0031  1.0
  Mo  Mo6  2  0.5000  0.0000  0.6748  1.0
]