data_global
_chemical_name_mineral 'Dioptase'
loop_
_publ_author_name
'Belokoneva E L'
'Gubina Y K'
'Forsyth J B'
'Brown P J'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 29 
_journal_year 2002
_journal_page_first 430
_journal_page_last 438
_publ_section_title
;
 The charge-density distribution, its multipole refinement and the
 antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O
;
_database_code_amcsd 0008642
_chemical_formula_sum 'Cu Si O4 H2'
_cell_length_a 8.819
_cell_length_b 8.819
_cell_length_c 8.819
_cell_angle_alpha 111.7
_cell_angle_beta 111.7
_cell_angle_gamma 111.7
_cell_volume 479.521
_exptl_crystal_density_diffrn      3.275
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,-x,-y'
  'y,z,x'
  '-x,-y,-z'
  'z,x,y'
  '-y,-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu   0.05885   0.46983  -0.33953 ?
Si   0.08274   0.21666  -0.17614 ?
O1   0.02630  -0.01190  -0.26360 ?
O2  -0.04580   0.21620  -0.36350 ?
O3   0.32250   0.37440  -0.05340 ?
O4   0.61870   0.71970   0.39660 ?
H1   0.52780   0.70790   0.43440   0.06000
H2   0.75460   0.80190   0.51680   0.04000
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
Cu 0.00936 0.00403 0.00383 0.00327 0.00272 0.00212
Si 0.00306 0.00380 0.00417 0.00150 0.00140 0.00180
O1 0.00640 0.00470 0.00990 0.00360 0.00370 0.00380
O2 0.00590 0.00660 0.00620 0.00320 0.00250 0.00450
O3 0.00490 0.00520 0.01170 0.00310 0.00460 0.00410
O4 0.01700 0.01840 0.01560 0.00900 0.00810 0.00720