data_SrB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.42
_cell_angle_alpha   103.05
_cell_angle_beta   103.05
_cell_angle_gamma   70.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrB2Pd
_chemical_formula_sum   'Sr1 B2 Pd1'
_cell_volume   66.76
_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
  Sr  Sr3  1  0.24  0.0  0.87  1.0
  B  B0  1  0.93  0.0  0.04  1.0
  B  B1  1  0.38  0.0  0.37  1.0
  Pd  Pd2  1  0.26  0.0  0.54  1.0

data_SrB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   5.42
_cell_angle_alpha   76.95
_cell_angle_beta   76.95
_cell_angle_gamma   70.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrB2Pd
_chemical_formula_sum   'Sr1 B2 Pd1'
_cell_volume   66.76
_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
  Sr  Sr0  1  0.76  0.0  0.87  1.0
  B  B1  1  0.07  0.0  0.04  1.0
  B  B2  1  0.62  0.0  0.37  1.0
  Pd  Pd3  1  0.74  0.0  0.54  1.0

Sr B B Pd
Sr B B Pd 0 1 - o + 0 3 o o o 2 3 o o o 