data_BaMnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.53
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   93.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnPd2
_chemical_formula_sum   'Ba1 Mn1 Pd2'
_cell_volume   85.36
_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  0.76  0.0  0.64  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.58  0.77  0.36  1.0
  Pd  Pd3  1  0.25  0.77  0.93  1.0

data_BaMnPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.53
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   93.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnPd2
_chemical_formula_sum   'Ba1 Mn1 Pd2'
_cell_volume   85.36
_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  0.76  0.0  0.64  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.25  0.77  0.93  1.0
  Pd  Pd3  1  0.58  0.77  0.36  1.0

Ba Mn Pd Pd
Ba Mn Pd Pd 0 2 o - o 0 3 o - o 0 3 + - o 0 1 + o + 1 3 o - - 