data_Be2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2MoPd
_chemical_formula_sum   'Be2 Mo1 Pd1'
_cell_volume   46.78
_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  0.0  0.0  0.17  1.0
  Be  Be1  1  0.37  0.37  0.28  1.0
  Mo  Mo2  1  0.0  0.0  0.92  1.0
  Pd  Pd3  1  0.37  0.37  0.02  1.0

data_Be2MoPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2MoPd
_chemical_formula_sum   'Be4 Mo2 Pd2'
_cell_volume   93.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.17  1.0
  Be  Be1  2  0.37  0.0  0.28  1.0
  Mo  Mo2  2  0.0  0.0  0.92  1.0
  Pd  Pd3  2  0.37  0.0  0.02  1.0

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