data_global
_chemical_name_mineral 'Chondrodite'
loop_
_publ_author_name
'Kunz M'
'Lager G A'
'Burgi H B'
'Fernandez-Diaz M T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 33 
_journal_year 2006
_journal_page_first 17
_journal_page_last 27
_publ_section_title
;
 High-temperature single-crystal neutron diffraction
 study of natural chondrodite
 Sample: T = 700 K
;
_database_code_amcsd 0009018
_chemical_compound_source 'Tilly Foster Mine, Brewster, New York'
_chemical_formula_sum 'Mg4.88 Fe.12 Si2 O8.86 H.86 F1.14'
_cell_length_a 4.7426
_cell_length_b 10.3082
_cell_length_c 7.9010
_cell_angle_alpha 109.072
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 365.059
_exptl_crystal_density_diffrn      3.146
_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
Mg1   0.50000   0.00000   0.50000   0.88000   0.01120
Fe1   0.50000   0.00000   0.50000   0.12000   0.01120
Mg2   0.01060   0.17317   0.30750   1.00000   0.01029
Mg3   0.49130   0.88585   0.07874   1.00000   0.01097
Si   0.07640   0.14429   0.70404   1.00000   0.00703
O1   0.77955   0.00036   0.29422   1.00000   0.01037
O2   0.72627   0.24116   0.12571   1.00000   0.01072
O3   0.22333   0.16910   0.52937   1.00000   0.01046
O4   0.26330   0.85451   0.29455   1.00000   0.01019
O-h5   0.24700   0.05310   0.09230   0.43000   0.01350
H   0.09070   0.01410   0.02010   0.43000   0.03440
F   0.26850   0.05890   0.10380   0.57000   0.01350
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
Mg1 0.00890 0.01220 0.01050 0.00170 0.00190 0.00100
Fe1 0.00890 0.01220 0.01050 0.00170 0.00190 0.00100
Mg2 0.01010 0.00960 0.01170 0.00050 -0.00020 0.00430
Mg3 0.01110 0.01140 0.01070 -0.00010 -0.00120 0.00400
Si 0.00470 0.00820 0.00790 -0.00020 0.00000 0.00220
O1 0.00970 0.00850 0.01370 0.00020 0.00040 0.00470
O2 0.00940 0.01020 0.01000 -0.00030 0.00080 -0.00010
O3 0.00890 0.01420 0.00970 -0.00030 0.00030 0.00580
O4 0.00540 0.01280 0.01220 -0.00010 0.00020 0.00390
O-h5 0.01290 0.01300 0.01440 0.00100 0.00260 0.00410
H 0.02300 0.03900 0.03500 -0.00550 -0.00750 0.00400
F 0.01290 0.01300 0.01440 0.00100 0.00260 0.00410