data_Be2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   3.87
_cell_angle_alpha   90.13
_cell_angle_beta   90.13
_cell_angle_gamma   55.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PdSe
_chemical_formula_sum   'Be2 Pd1 Se1'
_cell_volume   58.65
_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  0.39  0.0  1.0  1.0
  Be  Be1  1  0.19  0.0  0.88  1.0
  Pd  Pd2  1  0.79  0.0  0.94  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Be2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.99
_cell_length_c   4.29
_cell_angle_alpha   117.73
_cell_angle_beta   90.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2PdSe
_chemical_formula_sum   'Be2 Pd1 Se1'
_cell_volume   58.65
_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  0.61  1.0
  Be  Be1  1  0.12  0.0  0.81  1.0
  Pd  Pd2  1  0.06  0.0  0.21  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Be Be Pd Se
Be Be Pd Se 0 1 o o o 1 3 o o + 2 3 + o + 