data_global
_chemical_name_mineral 'Kassite'
loop_
_publ_author_name
'Grey I E'
'Mumme W G'
'Pekov I V'
'Pushcharovsky D Y'
_journal_name_full 'American Mineralogist'
_journal_volume 88 
_journal_year 2003
_journal_page_first 1331
_journal_page_last 1335
_publ_section_title
;
 The crystal structure of chromian kassite from the Saranovskoye deposit,
 Northern Urals, Russia
;
_database_code_amcsd 0003155
_chemical_formula_sum 'Ca Ti2 O6'
_cell_length_a 5.275
_cell_length_b 9.009
_cell_length_c 9.557
_cell_angle_alpha 90
_cell_angle_beta 90.43
_cell_angle_gamma 90
_cell_volume 454.160
_exptl_crystal_density_diffrn      3.391
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-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
Ca   0.00630   0.48210   0.25050   0.02440
Ti1   0.00560   0.16050   0.49270   0.02290
Ti2   0.00100   0.18150   0.99200   0.02390
O1   0.38000   0.49730   0.38660   0.02300
O1a   0.88500   0.99710   0.87840   0.02400
O2   0.68300   0.81670   0.12110   0.02300
O2a   0.18900   0.31440   0.62380   0.02400
O3   0.80700   0.31050   0.39550   0.02600
O3a   0.31000   0.81440   0.89940   0.02400