# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Cl3Cr(H2O)6'
_chemical_formula_sum 'Cl3 Cr (H2O)6'

loop_
_publ_author_name
 'K. R. Andress'
 'C. Carpenter'
_journal_name_full_name
;
 Zeitschrift f{\"u}r Kristallographie - Crystalline Materials
;
_journal_volume 87
_journal_year 1934
_journal_page_first 446
_journal_page_last 463
_publ_Section_title
;
 Kristallhydrate. II. Die Struktur von Chromchlorid- und Aluminiumchloridhexahydrat
;

# Found in Strukturbericht Band III 1933-1935, 1937

_aflow_title 'CrCl$_{3}$(H$_{2}$O)$_{6}$ ($J2_{2}$) Structure'
_aflow_proto 'A3BC6_hR20_167_e_b_f'
_aflow_params 'a,c/a,x_{2},x_{3},y_{3},z_{3}'
_aflow_params_values '11.8335,1.00556555541,0.99,0.22,-0.04,0.12'
_aflow_Strukturbericht '$J2_{2}$'
_aflow_Pearson 'hR20'

_symmetry_space_group_name_H-M "R -3 2/c (hexagonal axes)"
_symmetry_Int_Tables_number 167
 
_cell_length_a    11.83350
_cell_length_b    11.83350
_cell_length_c    11.89936
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z+1/2
5 -x,-x+y,-z+1/2
6 x-y,-y,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z+1/2
11 x,x-y,z+1/2
12 -x+y,y,z+1/2
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 y+1/3,x+2/3,-z+1/6
17 -x+1/3,-x+y+2/3,-z+1/6
18 x-y+1/3,-y+2/3,-z+1/6
19 -x+1/3,-y+2/3,-z+2/3
20 y+1/3,-x+y+2/3,-z+2/3
21 x-y+1/3,x+2/3,-z+2/3
22 -y+1/3,-x+2/3,z+1/6
23 x+1/3,x-y+2/3,z+1/6
24 -x+y+1/3,y+2/3,z+1/6
25 x+2/3,y+1/3,z+1/3
26 -y+2/3,x-y+1/3,z+1/3
27 -x+y+2/3,-x+1/3,z+1/3
28 y+2/3,x+1/3,-z+5/6
29 -x+2/3,-x+y+1/3,-z+5/6
30 x-y+2/3,-y+1/3,-z+5/6
31 -x+2/3,-y+1/3,-z+1/3
32 y+2/3,-x+y+1/3,-z+1/3
33 x-y+2/3,x+1/3,-z+1/3
34 -y+2/3,-x+1/3,z+5/6
35 x+2/3,x-y+1/3,z+5/6
36 -x+y+2/3,y+1/3,z+5/6
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 6 b 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 18 e 0.26000 0.00000 0.25000 1.00000
H2O1 H2O 36 f 0.12000 0.14000 0.10000 1.00000
