data_TiBe2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   5.26
_cell_angle_alpha   98.29
_cell_angle_beta   98.29
_cell_angle_gamma   38.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cd
_chemical_formula_sum   'Ti1 Be2 Cd1'
_cell_volume   57.46
_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  0.37  0.0  0.93  1.0
  Be  Be1  1  0.76  0.0  0.26  1.0
  Cd  Cd2  1  0.57  0.0  0.6  1.0

data_TiBe2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.21
_cell_length_c   5.26
_cell_angle_alpha   98.29
_cell_angle_beta   90.0
_cell_angle_gamma   109.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cd
_chemical_formula_sum   'Ti1 Be2 Cd1'
_cell_volume   57.46
_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  0.0  0.24  0.74  1.0
  Be  Be2  1  0.0  0.63  0.07  1.0
  Cd  Cd3  1  0.0  0.43  0.4  1.0

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