data_KCrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   4.3
_cell_angle_alpha   91.1
_cell_angle_beta   91.1
_cell_angle_gamma   35.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrCl2
_chemical_formula_sum   'K1 Cr1 Cl2'
_cell_volume   124.69
_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
  K  K3  1  0.58  0.0  0.74  1.0
  Cr  Cr2  1  0.13  0.0  0.46  1.0
  Cl  Cl0  1  0.32  0.0  0.95  1.0
  Cl  Cl1  1  0.84  0.0  0.59  1.0

data_KCrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.33
_cell_length_c   7.04
_cell_angle_alpha   107.93
_cell_angle_beta   91.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCrCl2
_chemical_formula_sum   'K1 Cr1 Cl2'
_cell_volume   124.69
_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
  K  K0  1  0.26  0.0  0.42  1.0
  Cr  Cr1  1  0.54  0.0  0.87  1.0
  Cl  Cl2  1  0.05  0.0  0.68  1.0
  Cl  Cl3  1  0.41  0.0  0.16  1.0

K Cr Cl Cl
K Cr Cl Cl 0 2 o o o 0 3 o o o 1 3 - o o 1 2 o o - 1 2 o o o 