data_global
_chemical_name_mineral 'Kushiroite'
loop_
_publ_author_name
'Okamura F P'
'Ghose S'
'Ohashi H'
_journal_name_full 'American Mineralogist'
_journal_volume 59 
_journal_year 1974
_journal_page_first 549
_journal_page_last 557
_publ_section_title
;
 Structure and crystal chemistry of calcium Tschermak's pyroxene, CaAlAlSiO6
;
_database_code_amcsd 0000406
_chemical_formula_sum 'Si Al2 Ca O6'
_cell_length_a 9.609
_cell_length_b 8.652
_cell_length_c 5.274
_cell_angle_alpha 90
_cell_angle_beta 106.06
_cell_angle_gamma 90
_cell_volume 421.353
_exptl_crystal_density_diffrn      3.438
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si   0.28802   0.09693   0.21337   0.50000
Al   0.28802   0.09693   0.21337   0.50000
Al1   0.00000   0.90934   0.25000   1.00000
Ca2   0.00000   0.31117   0.25000   1.00000
O1   0.10519   0.08210   0.12264   1.00000
O2   0.36571   0.26707   0.30988   1.00000
O3   0.35524   0.01881   0.97977   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.00570 0.00561 0.00848 -0.00016 0.00154 -0.00044
Al 0.00570 0.00561 0.00848 -0.00016 0.00154 -0.00044
Al1 0.00674 0.00637 0.00916 0.00000 0.00052 0.00000
Ca2 0.00985 0.00683 0.01020 0.00000 0.00119 0.00000
O1 0.01045 0.00982 0.01090 0.00263 0.00289 0.00093
O2 0.01175 0.00842 0.01451 -0.00081 0.00330 -0.00020
O3 0.00786 0.01145 0.01232 0.00020 0.00218 0.00009