# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ca3Al2O6'
_chemical_formula_sum 'Al2 Ca3 O6'

loop_
_publ_author_name
 'F. A. Steele'
 'W. P. Davey'
_journal_name_full_name
;
 Journal of the American Chemical Society
;
_journal_volume 51
_journal_year 1929
_journal_page_first 2283
_journal_page_last 2293
_publ_Section_title
;
 The Crystal Structure of Tricalcium Aluminate
;

# Found in The crystal structure of tricalcium aluminate, Ca$_{3}$Al$_{2}$O$_{6}$, 1975

_aflow_title 'Ca$_{3}$Al$_{2}$O$_{6}$ ($E9_{1}$) Structure'
_aflow_proto 'A2B3C6_cP33_221_cd_ag_fh'
_aflow_params 'a,x_{4},x_{5},x_{6}'
_aflow_params_values '7.624,0.3,0.2,0.2'
_aflow_Strukturbericht '$E9_{1}$'
_aflow_Pearson 'cP33'

_symmetry_space_group_name_H-M "P 4/m -3 2/m"
_symmetry_Int_Tables_number 221
 
_cell_length_a    7.62400
_cell_length_b    7.62400
_cell_length_c    7.62400
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 y,z,x
6 y,-z,-x
7 -y,z,-x
8 -y,-z,x
9 z,x,y
10 z,-x,-y
11 -z,x,-y
12 -z,-x,y
13 -y,-x,-z
14 -y,x,z
15 y,-x,z
16 y,x,-z
17 -x,-z,-y
18 -x,z,y
19 x,-z,y
20 x,z,-y
21 -z,-y,-x
22 -z,y,x
23 z,-y,x
24 z,y,-x
25 -x,-y,-z
26 -x,y,z
27 x,-y,z
28 x,y,-z
29 -y,-z,-x
30 -y,z,x
31 y,-z,x
32 y,z,-x
33 -z,-x,-y
34 -z,x,y
35 z,-x,y
36 z,x,-y
37 y,x,z
38 y,-x,-z
39 -y,x,-z
40 -y,-x,z
41 x,z,y
42 x,-z,-y
43 -x,z,-y
44 -x,-z,y
45 z,y,x
46 z,-y,-x
47 -z,y,-x
48 -z,-y,x
 
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
Ca1 Ca   1 a 0.00000 0.00000 0.00000 1.00000
Al1 Al   3 c 0.00000 0.50000 0.50000 1.00000
Al2 Al   3 d 0.50000 0.00000 0.00000 1.00000
O1  O    6 f 0.30000 0.50000 0.50000 1.00000
Ca2 Ca   8 g 0.20000 0.20000 0.20000 1.00000
O2  O   12 h 0.20000 0.50000 0.00000 1.00000
