data_BeMo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   18.5
_cell_angle_beta   18.5
_cell_angle_gamma   18.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo2Pd
_chemical_formula_sum   'Be1 Mo2 Pd1'
_cell_volume   56.96
_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  0.24  1.0
  Mo  Mo1  1  0.0  0.0  0.22  1.0
  Mo  Mo2  1  0.0  0.0  0.33  1.0
  Pd  Pd3  1  0.0  0.0  0.46  1.0

data_BeMo2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   2.78
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeMo2Pd
_chemical_formula_sum   'Be2 Mo4 Pd2'
_cell_volume   113.93
_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  0.76  1.0
  Mo  Mo1  2  -0.0  0.0  0.78  1.0
  Mo  Mo2  2  -0.0  0.0  0.67  1.0
  Pd  Pd3  2  -0.0  0.0  0.54  1.0

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