data_TaTiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiBe2
_chemical_formula_sum   'Ta1 Ti1 Be2'
_cell_volume   52.48
_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
  Ta  Ta2  1  0.0  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.94  0.0  0.68  1.0
  Be  Be1  1  0.94  0.0  0.14  1.0

data_TaTiBe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaTiBe2
_chemical_formula_sum   'Ta1 Ti1 Be2'
_cell_volume   52.49
_cell_formula_units_Z   1
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
  Ta  Ta0  1  0.0  0.0  0.41  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.94  0.0  0.14  1.0
  Be  Be3  1  0.94  0.0  0.68  1.0

Ta Ti Be Be
Ta Ti Be Be 0 3 - o o 0 2 - o o 1 3 - o o 1 2 - o - 