data_BePdCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.5
_cell_angle_alpha   97.44
_cell_angle_beta   97.44
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePdCl2
_chemical_formula_sum   'Be1 Pd1 Cl2'
_cell_volume   65.39
_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  Pd3  1  0.21  0.0  0.71  1.0
  Cl  Cl1  1  0.56  0.0  0.14  1.0
  Cl  Cl2  1  0.86  0.0  0.27  1.0

data_BePdCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.19
_cell_length_c   7.5
_cell_angle_alpha   97.44
_cell_angle_beta   90.0
_cell_angle_gamma   119.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePdCl2
_chemical_formula_sum   'Be1 Pd1 Cl2'
_cell_volume   65.39
_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  0.0  0.79  0.29  1.0
  Cl  Cl2  1  0.0  0.14  0.73  1.0
  Cl  Cl3  1  0.0  0.44  0.86  1.0

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