data_YZr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   139.51
_cell_angle_beta   139.51
_cell_angle_gamma   58.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Pd
_chemical_formula_sum   'Y1 Zr2 Pd1'
_cell_volume   89.94
_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  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.07  0.0  0.61  1.0
  Zr  Zr3  1  0.0  0.07  0.61  1.0
  Pd  Pd0  1  0.0  0.0  0.23  1.0

data_YZr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   119.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZr2Pd
_chemical_formula_sum   'Y2 Zr4 Pd2'
_cell_volume   179.88
_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  4  0.04  0.04  0.46  1.0
  Pd  Pd2  2  0.0  0.0  0.77  1.0

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