# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ca3Al2O6'
_chemical_formula_sum 'Al2 Ca3 O6'

loop_
_publ_author_name
 'P. Mondal'
 'J. W. Jeffery'
_journal_name_full_name
;
 Acta Crystallographica Section B: Structural Science
;
_journal_volume 31
_journal_year 1975
_journal_page_first 689
_journal_page_last 697
_publ_Section_title
;
 The crystal structure of tricalcium aluminate, Ca$_{3}$Al$_{2}$O$_{6}$
;

_aflow_title 'Ca$_{3}$Al$_{2}$O$_{6}$ Structure'
_aflow_proto 'A2B3C6_cP264_205_2d_ab2c2d_6d'
_aflow_params 'a,x_{3},x_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14}'
_aflow_params_values '15.263,0.2561,0.375,0.2526,0.0133,0.0197,0.2444,0.2335,0.0046,0.1386,0.3763,0.1272,0.38,0.3838,0.1209,0.2777,0.1241,0.0103,0.4835,0.1315,0.2536,0.2664,0.2841,0.1049,0.235,0.4047,0.2921,0.3491,-0.0385,-0.1074,0.1509,-0.0104,-0.0242'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'cP264'

_symmetry_space_group_name_H-M "P 21/a -3"
_symmetry_Int_Tables_number 205
 
_cell_length_a    15.26300
_cell_length_b    15.26300
_cell_length_c    15.26300
_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+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 y,z,x
6 y+1/2,-z+1/2,-x
7 -y,z+1/2,-x+1/2
8 -y+1/2,-z,x+1/2
9 z,x,y
10 z+1/2,-x+1/2,-y
11 -z,x+1/2,-y+1/2
12 -z+1/2,-x,y+1/2
13 -x,-y,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z+1/2
16 x+1/2,y,-z+1/2
17 -y,-z,-x
18 -y+1/2,z+1/2,x
19 y,-z+1/2,x+1/2
20 y+1/2,z,-x+1/2
21 -z,-x,-y
22 -z+1/2,x+1/2,y
23 z,-x+1/2,y+1/2
24 z+1/2,x,-y+1/2
 
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   4 a 0.50000  0.50000  0.50000 1.00000
Ca2 Ca   4 b 0.00000  0.00000  0.00000 1.00000
Ca3 Ca   8 c 0.25610  0.25610  0.25610 1.00000
Ca4 Ca   8 c 0.37500  0.37500  0.37500 1.00000
Al1 Al  24 d 0.25260  0.01330  0.01970 1.00000
Al2 Al  24 d 0.24440  0.23350  0.00460 1.00000
Ca5 Ca  24 d 0.13860  0.37630  0.12720 1.00000
Ca6 Ca  24 d 0.38000  0.38380  0.12090 1.00000
O1  O   24 d 0.27770  0.12410  0.01030 1.00000
O2  O   24 d 0.48350  0.13150  0.25360 1.00000
O3  O   24 d 0.26640  0.28410  0.10490 1.00000
O4  O   24 d 0.23500  0.40470  0.29210 1.00000
O5  O   24 d 0.34910 -0.03850 -0.10740 1.00000
O6  O   24 d 0.15090 -0.01040 -0.02420 1.00000
