data_TiBePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.85
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   92.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBePd2
_chemical_formula_sum   'Ti1 Be1 Pd2'
_cell_volume   53.0
_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  0.85  0.0  0.32  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.33  0.42  0.41  1.0
  Pd  Pd2  1  0.18  0.42  0.24  1.0

data_TiBePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.85
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   92.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBePd2
_chemical_formula_sum   'Ti1 Be1 Pd2'
_cell_volume   53.0
_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  0.85  0.0  0.32  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.18  0.42  0.24  1.0
  Pd  Pd3  1  0.33  0.42  0.41  1.0

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