data_[Mn4Si4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2824]
_cell_length_b [3.1250]
_cell_length_c [5.2008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnSiB]
_chemical_formula_sum '[Mn4 Si4 B4]'
_cell_volume [118.2302]
_cell_formula_units_Z [4]
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  0.1403  0.5000  0.6641  1.0
  Si  Si1  4  0.1474  0.5000  0.1288  1.0
  B  B2  4  0.0692  0.0000  0.3701  1.0
]