data_MnPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16
_cell_length_b   9.16
_cell_length_c   9.16
_cell_angle_alpha   18.17
_cell_angle_beta   18.17
_cell_angle_gamma   18.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd2Br
_chemical_formula_sum   'Mn1 Pd2 Br1'
_cell_volume   65.16
_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  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.03  1.0
  Pd  Pd3  1  0.0  0.0  0.98  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0

data_MnPd2Br
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.01
_cell_length_b   2.89
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   MnPd2Br
_chemical_formula_sum   'Mn2 Pd4 Br2'
_cell_volume   130.32
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  4  0.0  0.0  0.03  1.0
  Br  Br2  2  0.0  0.0  0.5  1.0

Mn Pd Pd Br