data_KCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.1
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   96.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Br
_chemical_formula_sum   'K1 Cr2 Br1'
_cell_volume   82.5
_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
  K  K3  1  0.15  0.0  0.05  1.0
  Cr  Cr1  1  0.89  0.0  0.84  1.0
  Cr  Cr2  1  0.88  0.55  0.86  1.0
  Br  Br0  1  0.77  0.55  0.77  1.0

data_KCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.24
_cell_length_c   8.27
_cell_angle_alpha   96.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Br
_chemical_formula_sum   'K1 Cr2 Br1'
_cell_volume   82.5
_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
  K  K0  1  0.0  0.85  0.95  1.0
  Cr  Cr1  1  0.0  0.11  0.16  1.0
  Cr  Cr2  1  0.45  0.12  0.14  1.0
  Br  Br3  1  0.45  0.23  0.23  1.0

K Cr Cr Br