data_TiBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe3
_chemical_formula_sum   'Ti2 Be6'
_cell_volume   82.7
_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  Ti6  1  0.54  0.47  0.78  1.0
  Ti  Ti7  1  0.0  0.93  0.93  1.0
  Be  Be0  1  0.4  0.74  0.78  1.0
  Be  Be1  1  0.6  0.74  0.78  1.0
  Be  Be2  1  0.0  0.32  0.78  1.0
  Be  Be3  1  0.14  0.66  0.93  1.0
  Be  Be4  1  0.94  0.66  0.93  1.0
  Be  Be5  1  0.54  0.08  0.93  1.0

data_TiBe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.7
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiBe3
_chemical_formula_sum   'Ti2 Be6'
_cell_volume   82.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.43  0.27  0.27  1.0
  Be  Be1  2  0.43  0.13  0.54  1.0
  Be  Be2  2  0.43  0.33  0.54  1.0
  Be  Be3  2  0.43  0.73  0.12  1.0

Ti Ti Be Be Be Be Be Be