data_ReSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Pd
_chemical_formula_sum   'Re1 Si2 Pd1'
_cell_volume   58.42
_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
  Re  Re1  1  0.0  0.0  0.94  1.0
  Si  Si2  1  0.5  0.0  0.87  1.0
  Si  Si3  1  0.5  0.0  0.01  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0

data_ReSi2Pd
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.89
_cell_length_b   7.88
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   117.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ReSi2Pd
_chemical_formula_sum   'Re1 Si2 Pd1'
_cell_volume   58.42
_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
  Re  Re0  1  0.0  0.06  0.0  1.0
  Si  Si1  1  0.5  0.13  0.0  1.0
  Si  Si2  1  0.5  0.99  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Re Si Si Pd
Re Si Si Pd 0 3 o o + 1 2 o o + 