data_Sc2BePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.31
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BePd
_chemical_formula_sum   'Sc2 Be1 Pd1'
_cell_volume   71.3
_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
  Sc  Sc2  1  0.4  0.0  0.53  1.0
  Sc  Sc3  1  0.3  0.15  0.72  1.0
  Be  Be0  1  0.69  0.0  0.32  1.0
  Pd  Pd1  1  0.68  0.15  0.86  1.0

data_Sc2BePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.31
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   100.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BePd
_chemical_formula_sum   'Sc2 Be1 Pd1'
_cell_volume   71.3
_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
  Sc  Sc0  1  0.3  0.15  0.72  1.0
  Sc  Sc1  1  0.4  0.0  0.53  1.0
  Be  Be2  1  0.69  0.0  0.32  1.0
  Pd  Pd3  1  0.68  0.15  0.86  1.0

Sc Sc Be Pd