data_Mn2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   3.09
_cell_angle_alpha   95.08
_cell_angle_beta   95.08
_cell_angle_gamma   101.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2PdBr
_chemical_formula_sum   'Mn2 Pd1 Br1'
_cell_volume   69.36
_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
  Mn  Mn1  1  0.3  0.87  0.53  1.0
  Mn  Mn2  1  0.3  0.13  0.53  1.0
  Pd  Pd3  1  0.04  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Mn2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   101.71
_cell_angle_beta   95.08
_cell_angle_gamma   95.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2PdBr
_chemical_formula_sum   'Mn2 Pd1 Br1'
_cell_volume   69.36
_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
  Mn  Mn0  1  0.53  0.3  0.13  1.0
  Mn  Mn1  1  0.53  0.3  0.87  1.0
  Pd  Pd2  1  0.0  0.04  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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