data_[Ti4Mn10Be4Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.6986]
_cell_length_b [8.6986]
_cell_length_c [3.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2Mn5Be2Si]
_chemical_formula_sum '[Ti4 Mn10 Be4 Si2]'
_cell_volume [235.9512]
_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  0.1711  0.3289  0.0000  1
  Mn  Mn1  8  0.0677  0.7936  0.5000  1
  Mn  Mn2  2  0.0000  0.5000  0.5000  1
  Be  Be3  4  0.1232  0.6232  0.0000  1
  Si  Si4  2  0.0000  0.0000  0.0000  1
]