data_[Ti4Mn10Be2B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.5284]
_cell_length_b [8.5284]
_cell_length_c [2.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2Mn5BeB2]
_chemical_formula_sum '[Ti4 Mn10 Be2 B4]'
_cell_volume [213.7089]
_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
[
  Ti  Ti0  4  0.1684  0.6684  0.0000  1.0
  Mn  Mn1  8  0.0674  0.2057  0.5000  1.0
  Mn  Mn2  2  0.0000  0.5000  0.5000  1.0
  Be  Be3  2  0.0000  0.0000  0.0000  1.0
  B  B4  4  0.1275  0.3725  0.0000  1.0
]