data_In2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   143.89
_cell_angle_beta   143.89
_cell_angle_gamma   51.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2PdBr
_chemical_formula_sum   'In2 Pd1 Br1'
_cell_volume   100.91
_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
  In  In1  1  0.06  0.0  0.98  1.0
  In  In2  1  0.0  0.0  0.96  1.0
  Pd  Pd3  1  0.0  0.06  0.98  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_In2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.64
_cell_angle_alpha   108.05
_cell_angle_beta   108.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2PdBr
_chemical_formula_sum   'In2 Pd1 Br1'
_cell_volume   100.91
_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
  In  In0  1  0.96  0.96  0.96  1.0
  In  In1  1  0.98  0.93  0.93  1.0
  Pd  Pd2  1  0.93  0.98  0.93  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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