data_BaIn2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.79
_cell_angle_alpha   109.41
_cell_angle_beta   109.41
_cell_angle_gamma   58.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Pd
_chemical_formula_sum   'Ba1 In2 Pd1'
_cell_volume   118.97
_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
  Ba  Ba0  1  0.81  0.0  0.14  1.0
  In  In1  1  0.48  0.0  0.76  1.0
  In  In2  1  0.13  0.0  0.51  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaIn2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.71
_cell_length_c   6.79
_cell_angle_alpha   109.41
_cell_angle_beta   90.0
_cell_angle_gamma   119.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Pd
_chemical_formula_sum   'Ba1 In2 Pd1'
_cell_volume   118.97
_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
  Ba  Ba0  1  0.0  0.19  0.86  1.0
  In  In1  1  0.0  0.52  0.24  1.0
  In  In2  1  0.0  0.87  0.49  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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