data_global
_chemical_name_mineral 'Krotite'
loop_
_publ_author_name
'Horkner W'
'Muller-Buschbaum H'
_journal_name_full 'Journal of Inorganic and Nuclear Chemistry'
_journal_volume 38 
_journal_year 1976
_journal_page_first 983
_journal_page_last 984
_publ_section_title
;
 Zur kristallstruktur von CaAl2O4
 Note: beryllonite structure
;
_database_code_amcsd 0017810
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Al2 O4'
_cell_length_a 8.700
_cell_length_b 8.092
_cell_length_c 15.191
_cell_angle_alpha 90
_cell_angle_beta 90.17
_cell_angle_gamma 90
_cell_volume 1069.448
_exptl_crystal_density_diffrn      2.945
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-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
_atom_site_U_iso_or_equiv
Ca1   0.23880   0.03430   0.08930   0.00633
Ca2   0.26860   0.47020   0.07090   0.00785
Ca3   0.73960   0.52860   0.24700   0.01191
Al1   0.42410   0.32680   0.23850   0.00608
Al2   0.41920   0.72440   0.23290   0.00557
Al3   0.59870   0.82890   0.07810   0.00494
Al4   0.61260   0.21930   0.08060   0.00659
Al5   0.93520   0.72760   0.09170   0.00545
Al6   0.94000   0.33410   0.09210   0.00697
O1   0.07700   0.24000   0.02300   0.00494
O2   0.01600   0.53200   0.11100   0.00709
O3   0.05400   0.86300   0.14900   0.00646
O4   0.24600   0.24600   0.20400   0.00367
O5   0.43600   0.26000   0.02700   0.00621
O6   0.43000   0.85300   0.14100   0.00659
O7   0.43300   0.52400   0.18900   0.00849
O8   0.58300   0.22700   0.19500   0.00608
O9   0.67900   0.02400   0.05500   0.00494
O10   0.75600   0.35500   0.04700   0.00418
O11   0.74800   0.72700   0.13400   0.00747
O12   0.92200   0.24500   0.19700   0.00380