data_TiBe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Se
_chemical_formula_sum   'Ti1 Be2 Se1'
_cell_volume   52.2
_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  0.0  0.0  0.0  1.0
  Be  Be0  1  0.24  0.52  0.72  1.0
  Be  Be1  1  0.24  0.48  0.72  1.0
  Se  Se2  1  0.49  0.0  0.0  1.0

data_TiBe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.94
_cell_length_c   3.94
_cell_angle_alpha   101.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Se
_chemical_formula_sum   'Ti1 Be2 Se1'
_cell_volume   52.2
_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  0.0  0.0  1.0
  Be  Be1  1  0.72  0.24  0.48  1.0
  Be  Be2  1  0.72  0.24  0.52  1.0
  Se  Se3  1  0.0  0.49  0.0  1.0

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