data_Calcium etc

_chemical_name_systematic          'Calcium cyclo-hexaaluminate'
_chemical_formula_structural       'Ca9 (Al6 O18)'
_chemical_formula_sum              'Al6 Ca9 O18'

_publ_section_title                
;
The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~
;
loop_
_publ_author_name                  
  'Mondal, P'
  'Jeffery, J W'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                689
_journal_page_last                 697

_cell_length_a                     15.263(3)
_cell_length_b                     15.263(3)
_cell_length_c                     15.263(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3555.7
_cell_formula_units_Z              8

_exptl_crystal_density_meas        3.02(0)

_symmetry_space_group_name_H-M     'P a -3'
_symmetry_Int_Tables_number        205
_symmetry_cell_setting             cubic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '-y,-z,-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '-z,-x,-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Al3+   3.000
  O2-   -2.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+   4 a 0. 0. 0. 1.  0 d
  Ca2   Ca2+   4 b 0.5 0. 0. 1.  0 d
  Ca3   Ca2+   8 c 0.2561(1) 0.2561(1) 0.2561(1) 1.  0 d
  Ca4   Ca2+   8 c 0.3750(1) 0.3750(1) 0.3750(1) 1.  0 d
  Ca5   Ca2+  24 d 0.1386(1) 0.3763(1) 0.1272(1) 1.  0 d
  Ca6   Ca2+  24 d 0.3800(1) 0.3838(1) 0.1209(1) 1.  0 d
  Al1   Al3+  24 d 0.2526(1) 0.0133(1) 0.0197(1) 1.  0 d
  Al2   Al3+  24 d 0.2444(1) 0.2335(1) 0.0046(1) 1.  0 d
  O1    O2-   24 d 0.2777(2) 0.1241(2) 0.0103(2) 1.  0 d
  O2    O2-   24 d 0.4835(2) 0.1315(2) 0.2536(2) 1.  0 d
  O3    O2-   24 d 0.2664(2) 0.2841(2) 0.1049(2) 1.  0 d
  O4    O2-   24 d 0.2350(2) 0.4047(2) 0.2921(2) 1.  0 d
  O5    O2-   24 d 0.3491(2) -0.0385(2) -0.0174(2) 1.  0 d
  O6    O2-   24 d 0.1509(2) -0.0104(2) -0.0242(2) 1.  0 d

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ca1   0.0060(5) 0.0028(8) 0.0028(8) 0.0060(5) 0.0028(8) 0.0060(5)
  Ca2   0.0084(5) 0.0001(8) 0.0001(8) 0.0084(5) 0.0001(8) 0.0084(5)
  Ca3   0.0079(4) 0.0013(6) 0.0013(6) 0.0079(4) 0.0013(6) 0.0079(4)
  Ca4   0.0117(5) 0.0027(6) 0.0027(6) 0.0117(5) 0.0027(6) 0.0117(5)
  Ca5   0.0079(5) 0.0026(6) 0.0051(7) 0.0090(5) -0.0010(6) 0.0223(6)
  Ca6   0.0060(5) -0.0011(6) 0.0023(5) 0.0092(5) 0.0011(6) 0.0096(5)
  Al1   0.0056(6) -0.0022(8) -0.0003(9) 0.0058(6) -0.0011(10) 0.0080(7)
  Al2   0.0078(7) -0.0011(9) 0.0015(8) 0.0059(6) 0.0009(8) 0.0065(6)
  O1    0.0170(16) -0.0002(23) -0.0025(24) 0.0097(16) -0.0039(20) 0.0176(16)
  O2    0.0138(15) -0.0039(22) 0.0014(22) 0.0086(15) -0.0013(22) 0.0188(16)
  O3    0.0083(13) -0.0038(21) 0.0067(20) 0.0182(15) -0.0061(22) 0.0098(13)
  O4    0.0142(14) -0.0011(20) 0.0077(22) 0.0094(14) 0.0054(23) 0.0191(15)
  O5    0.0090(14) 0.0044(23) -0.0062(21) 0.0159(15) -0.0081(23) 0.0147(14)
  O6    0.0066(14) 0.0062(20) 0.0047(22) 0.0154(14) 0.0010(22) 0.0142(14)

_refine_ls_R_factor_all            0.051