data_global
_chemical_name_mineral 'Sanguite'
loop_
_publ_author_name
'Willett R D'
'Dwiggins C'
'Kruth R F'
'Rundle R E'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 38 
_journal_year 1963
_journal_page_first 2429
_journal_page_last 2436
_publ_section_title
;
 Crystal strucutres of KCuCl3 and NH4CuCl3
;
_database_code_amcsd 0019972
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K Cu Cl3'
_cell_length_a 4.029
_cell_length_b 13.785
_cell_length_c 8.736
_cell_angle_alpha 90.
_cell_angle_beta 97.33
_cell_angle_gamma 90.
_cell_volume 481.230
_exptl_crystal_density_diffrn      2.885
_symmetry_space_group_name_H-M 'P 21/c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.78250   0.17081   0.55692
Cu   0.24080   0.04976   0.15750
Cl1   0.27540   0.19875   0.26300
Cl2   0.67820  -0.00745   0.32171
Cl3  -0.17970   0.09875  -0.03369
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.01456 0.02724 0.03526 -0.00198 -0.00058 -0.00236
Cu 0.01100 0.01771 0.02286 0.00237 -0.00310 -0.00230
Cl1 0.01578 0.01974 0.02830 0.00310 -0.00461 0.00381
Cl2 0.01068 0.02349 0.02236 0.00243 0.00168 0.00091
Cl3 0.01658 0.02070 0.02259 0.00240 -0.00004 -0.00218