data_Lu(SiPd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   138.13
_cell_angle_beta   138.13
_cell_angle_gamma   60.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(SiPd)2
_chemical_formula_sum   'Lu1 Si2 Pd2'
_cell_volume   84.38
_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
  Lu  Lu4  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.0  0.0  0.12  1.0
  Si  Si1  1  0.0  0.0  0.83  1.0
  Pd  Pd2  1  0.06  0.0  0.49  1.0
  Pd  Pd3  1  0.0  0.06  0.49  1.0

data_Lu(SiPd)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   120.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Lu(SiPd)2
_chemical_formula_sum   'Lu2 Si4 Pd4'
_cell_volume   168.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Lu  Lu0  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.17  0.0  0.17  1.0
  Si  Si2  2  0.38  0.5  0.88  1.0
  Pd  Pd3  4  0.04  0.47  0.57  1.0

Lu Si Si Pd Pd
Lu Si Si Pd Pd 0 1 o o o 0 2 o o - 3 4 o o o 