data_Zr2InPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InPd
_chemical_formula_sum   'Zr2 In1 Pd1'
_cell_volume   81.71
_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
  Zr  Zr2  1  0.57  0.57  0.89  1.0
  Zr  Zr3  1  0.57  0.57  0.37  1.0
  In  In0  1  0.0  0.0  0.13  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_Zr2InPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2InPd
_chemical_formula_sum   'Zr4 In2 Pd2'
_cell_volume   163.41
_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
  Zr  Zr0  2  0.07  0.5  0.37  1.0
  Zr  Zr1  2  0.07  0.5  0.89  1.0
  In  In2  2  0.0  0.0  0.13  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Zr Zr In Pd
Zr Zr In Pd 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 2 + + + 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 1 3 + + o 2 3 o o o 