data_[Ti4Be2Ga5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5687]
_cell_length_b [2.9328]
_cell_length_c [8.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4Be2Ga5]
_chemical_formula_sum '[Ti4 Be2 Ga5]'
_cell_volume [161.3108]
_cell_formula_units_Z [1]
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  2  0.1677  0.5000  0.8723  1.0
  Ti  Ti1  2  0.2493  0.5000  0.4434  1.0
  Be  Be2  2  0.0626  0.0000  0.6261  1.0
  Ga  Ga3  2  0.1781  0.0000  0.1646  1.0
  Ga  Ga4  2  0.4334  0.0000  0.6882  1.0
  Ga  Ga5  1  0.5000  0.0000  0.0000  1.0
]