data_YZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrPd2
_chemical_formula_sum   'Y1 Zr1 Pd2'
_cell_volume   81.01
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.46  0.46  0.0  1.0
  Pd  Pd0  1  0.46  0.0  0.68  1.0
  Pd  Pd1  1  0.0  0.46  0.68  1.0

data_YZrPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrPd2
_chemical_formula_sum   'Y2 Zr2 Pd4'
_cell_volume   162.02
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.46  0.0  0.0  1.0
  Pd  Pd2  4  0.23  0.23  0.68  1.0

Y Zr Pd Pd
Y Zr Pd Pd 0 2 - o - 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o o - 0 3 o o o 0 1 o o o 1 3 o o - 1 3 o o o 1 3 + o - 1 2 o o - 1 2 o o o 1 2 o + - 2 3 o o o 