data_global
_chemical_name_mineral 'Jaffeite'
loop_
_publ_author_name
'Yamnova N A'
'Sarp K'
'Egorov-Tismenko Y K'
'Pushcharovskii D Y'
_journal_name_full 'Crystallography Reports'
_journal_volume 38 
_journal_year 1993
_journal_page_first 464
_journal_page_last 467
_publ_section_title
;
 Crystal structure of jaffeite
;
_database_code_amcsd 0012342
_chemical_compound_source 'metamorphic rocks, Kombat region, Namibia'
_chemical_formula_sum 'Ca6 Si2 O13 H6'
_cell_length_a 10.035
_cell_length_b 10.035
_cell_length_c 7.499
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 653.986
_exptl_crystal_density_diffrn      2.593
_symmetry_space_group_name_H-M 'P 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.66890   0.04550  -0.01210   0.00089
Ca2   0.66650   0.04260   0.49870   0.01267
Ca3   0.04920   0.38860   0.24130   0.00887
Ca4   0.03970   0.37380   0.74310   0.01900
Si1   0.66667   0.33333   0.71060   0.00887
Si2   0.66667   0.33333   0.26580   0.01558
Si3   0.33333   0.66667   0.02460   0.00773
Si4   0.33333   0.66667   0.46090   0.00241
O1   0.66667   0.33333   0.50000   0.03926
O2   0.33333   0.66667   0.25400   0.02913
O3   0.59600   0.14700   0.22900   0.01140
O4   0.59100   0.14750   0.76500   0.01646
O5   0.15920   0.55560  -0.02300   0.00633
O6   0.15640   0.55940   0.51900   0.01267
O-h7   0.22290   0.30280   0.25600   0.00633
O-h8   0.20870   0.26810   0.74200   0.02280
O-h9   0.92780   0.20620   0.00300   0.01013
O-h10   0.92780   0.20720   0.49330   0.01393
H1   0.15200   0.15800   0.73300   0.05699
H2   0.15800   0.00400   0.00300   0.05699
H3   0.16700   0.01400   0.50600   0.05699
H4   0.14800   0.16100   0.23100   0.05699