data_9003415
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model calcium cobalt px after Ghose et al. (1987) with O3-O3-O3
 angle = 165.1 and model oxygen radius = 1.325
;
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ca Co O6 Si2'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.5
_cell_angle_gamma                90
_cell_length_a                   9.785
_cell_length_b                   9.100
_cell_length_c                   5.254
_cell_volume                     443.659
_exptl_crystal_density_diffrn    3.760
_[local]_cod_chemical_formula_sum_orig 'Co Ca Si2 O6'
_cod_database_code               9003415
loop_
_symmetry_equiv_pos_as_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
Co 0.00000 0.91667 0.25000
Ca 0.00000 0.25000 0.25000
Si 0.30830 0.08333 0.26550
O1 0.13340 0.08333 0.16220
O2 0.36660 0.25000 0.33780
O3 0.36660 0.01890 0.03100
