data_BePd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   140.48
_cell_angle_beta   118.32
_cell_angle_gamma   75.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2Br
_chemical_formula_sum   'Be1 Pd2 Br1'
_cell_volume   65.1
_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  0.0  1.0
  Pd  Pd2  1  0.66  0.0  0.49  1.0
  Pd  Pd3  1  0.0  0.52  0.39  1.0
  Br  Br1  1  0.0  0.0  0.88  1.0

data_BePd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   61.68
_cell_angle_beta   70.24
_cell_angle_gamma   70.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2Br
_chemical_formula_sum   'Be1 Pd2 Br1'
_cell_volume   65.1
_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  0.0  1.0
  Pd  Pd1  1  0.39  -0.0  0.13  1.0
  Pd  Pd2  1  0.83  0.66  0.51  1.0
  Br  Br3  1  0.88  -0.0  0.12  1.0

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