data_BeCo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   3.44
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCo2Pd
_chemical_formula_sum   'Be1 Co2 Pd1'
_cell_volume   45.82
_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
  Be  Be0  1  0.93  0.0  0.79  1.0
  Co  Co1  1  0.41  0.72  0.06  1.0
  Co  Co2  1  0.06  0.0  0.07  1.0
  Pd  Pd3  1  0.73  0.72  0.71  1.0

data_BeCo2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   3.44
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCo2Pd
_chemical_formula_sum   'Be1 Co2 Pd1'
_cell_volume   45.82
_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
  Be  Be0  1  0.93  0.0  0.79  1.0
  Co  Co1  1  0.06  0.0  0.07  1.0
  Co  Co2  1  0.41  0.72  0.06  1.0
  Pd  Pd3  1  0.73  0.72  0.71  1.0

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