data_Cr2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   6.22
_cell_angle_alpha   116.86
_cell_angle_beta   116.86
_cell_angle_gamma   36.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PdBr
_chemical_formula_sum   'Cr2 Pd1 Br1'
_cell_volume   73.69
_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
  Cr  Cr1  1  0.49  0.0  0.99  1.0
  Cr  Cr2  1  0.54  0.0  0.47  1.0
  Pd  Pd3  1  0.02  0.0  0.73  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cr2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.74
_cell_length_c   5.87
_cell_angle_alpha   70.79
_cell_angle_beta   75.22
_cell_angle_gamma   71.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2PdBr
_chemical_formula_sum   'Cr2 Pd1 Br1'
_cell_volume   73.69
_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
  Cr  Cr0  1  0.0  0.07  0.47  1.0
  Cr  Cr1  1  0.0  0.5  0.99  1.0
  Pd  Pd2  1  0.0  0.28  0.73  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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