data_global
_chemical_name_mineral 'Chondrodite'
loop_
_publ_author_name
'Friedrich A'
'Lager G A'
'Kunz M'
'Chakoumakos B C'
'Smyth J R'
'Schultz A J'
_journal_name_full 'American Mineralogist'
_journal_volume 86 
_journal_year 2001
_journal_page_first 981
_journal_page_last 989
_publ_section_title
;
 Temperature-dependent single-crystal neutron diffraction study of natural
 chondrodite and clinohumite
 Sample from Tilley Foster Mine, Brewster, NY at T = 295 K
;
_database_code_amcsd 0002666
_chemical_formula_sum 'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cell_length_a 4.7401
_cell_length_b 10.2843
_cell_length_c 7.8831
_cell_angle_alpha 109.097
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 363.141
_exptl_crystal_density_diffrn      3.162
_symmetry_space_group_name_H-M 'P 21/b 1 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_occupancy
_atom_site_U_iso_or_equiv
Mg(1)   0.50000   0.00000   0.50000   0.88000   0.00890
Fe(1)   0.50000   0.00000   0.50000   0.12000   0.00890
Mg(2)   0.01040   0.17356   0.30720   1.00000   0.00780
Mg(3)   0.49210   0.88631   0.07920   1.00000   0.00880
Si1   0.07600   0.14420   0.70400   1.00000   0.00670
O1   0.77920   0.00099   0.29410   1.00000   0.00860
O2   0.72680   0.24079   0.12510   1.00000   0.00870
O3   0.22380   0.16899   0.52860   1.00000   0.00900
O4   0.26460   0.85471   0.29460   1.00000   0.00860
O(H)   0.25930   0.05668   0.09880   0.43000   0.01140
H   0.08950   0.01380   0.01900   0.43000   0.02690
F   0.25930   0.05668   0.09880   0.57000   0.01140
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
Mg(1) 0.00643 0.00867 0.01003 0.00046 0.00028 0.00184
Fe(1) 0.00643 0.00867 0.01003 0.00046 0.00028 0.00184
Mg(2) 0.00628 0.00694 0.01029 0.00027 0.00016 0.00299
Mg(3) 0.00784 0.00850 0.00961 0.00005 0.00039 0.00289
Si1 0.00340 0.00730 0.00890 0.00003 0.00029 0.00250
O1 0.00734 0.00758 0.01077 0.00008 0.00016 0.00323
O2 0.00645 0.00786 0.00997 0.00016 0.00067 0.00112
O3 0.00687 0.01006 0.00995 0.00029 0.00020 0.00414
O4 0.00505 0.00926 0.01092 0.00008 0.00002 0.00306
O(H) 0.01050 0.00973 0.01374 0.00166 0.00327 0.00402
H 0.01450 0.03040 0.02800 0.00450 0.00670 0.00290
F 0.01050 0.00973 0.01374 0.00166 0.00327 0.00402