data_[Ti4Be1Ga3]
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 [Pmm2]
_cell_length_a [3.0828]
_cell_length_b [3.9068]
_cell_length_c [10.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ti4BeGa3]
_chemical_formula_sum '[Ti4 Be1 Ga3]'
_cell_volume [123.4604]
_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  1  0.0000  0.0000  0.1602  1.0
  Ti  Ti1  1  0.0000  0.5000  0.8392  1.0
  Ti  Ti2  1  0.5000  0.0000  0.6732  1.0
  Ti  Ti3  1  0.5000  0.5000  0.3206  1.0
  Be  Be4  1  0.5000  0.5000  0.0703  1.0
  Ga  Ga5  1  0.0000  0.0000  0.4219  1.0
  Ga  Ga6  1  0.0000  0.5000  0.5760  1.0
  Ga  Ga7  1  0.5000  0.0000  0.9386  1.0
]