data_TiBeTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.48
_cell_angle_alpha   109.2
_cell_angle_beta   109.2
_cell_angle_gamma   39.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeTc2
_chemical_formula_sum   'Ti1 Be1 Tc2'
_cell_volume   54.8
_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  Ti3  1  0.47  0.0  0.1  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.01  0.0  0.26  1.0
  Tc  Tc2  1  0.93  0.0  0.94  1.0

data_TiBeTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.48
_cell_length_c   4.52
_cell_angle_alpha   109.2
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeTc2
_chemical_formula_sum   'Ti1 Be1 Tc2'
_cell_volume   54.8
_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  0.0  0.1  0.47  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.26  0.01  1.0
  Tc  Tc3  1  0.0  0.94  0.93  1.0

Ti Be Tc Tc
Ti Be Tc Tc 0 2 o o o 0 2 + o o 0 1 o o o 0 1 + o o 0 3 - o - 0 3 o o - 1 3 - o - 1 2 o o o 2 3 - o - 