data_BePd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   3.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2Se
_chemical_formula_sum   'Be1 Pd2 Se1'
_cell_volume   58.46
_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  0.49  0.51  0.62  1.0
  Pd  Pd2  1  0.49  0.49  0.62  1.0
  Se  Se3  1  0.98  0.0  0.0  1.0

data_BePd2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BePd2Se
_chemical_formula_sum   'Be1 Pd2 Se1'
_cell_volume   58.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.62  0.49  0.49  1.0
  Se  Se2  1  0.0  0.0  0.98  1.0

Be Pd Pd Se