data_Cr2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   4.92
_cell_angle_alpha   99.54
_cell_angle_beta   99.54
_cell_angle_gamma   28.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CdBr
_chemical_formula_sum   'Cr2 Cd1 Br1'
_cell_volume   85.87
_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  Cr2  1  0.06  0.0  0.88  1.0
  Cr  Cr3  1  0.45  0.0  0.12  1.0
  Cd  Cd1  1  0.95  0.0  0.54  1.0
  Br  Br0  1  0.93  0.0  0.74  1.0

data_Cr2CdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.92
_cell_length_c   6.07
_cell_angle_alpha   99.54
_cell_angle_beta   104.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CdBr
_chemical_formula_sum   'Cr2 Cd1 Br1'
_cell_volume   85.87
_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  0.12  0.45  1.0
  Cr  Cr1  1  0.0  0.88  0.06  1.0
  Cd  Cd2  1  0.0  0.54  0.95  1.0
  Br  Br3  1  0.0  0.74  0.93  1.0

Cr Cr Cd Br
Cr Cr Cd Br 0 3 - o o 0 1 o o + 1 1 + - o 2 3 o o o 