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 = 900 K
;
_database_code_amcsd 0009019
_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 4.7501
_cell_length_b 10.3297
_cell_length_c 7.91912
_cell_angle_alpha 109.048
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 367.292
_exptl_crystal_density_diffrn      3.126
_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   0.01440
Fe1   0.50000   0.00000   0.50000   0.12000   0.01440
Mg2   0.01060   0.17278   0.30770   1.00000   0.01280
Mg3   0.49100   0.88556   0.07850   1.00000   0.01370
Si   0.07660   0.14445   0.70390   1.00000   0.00870
O1   0.78000   0.00004   0.29439   1.00000   0.01280
O2   0.72590   0.24156   0.12591   1.00000   0.01350
O3   0.22330   0.16916   0.52968   1.00000   0.01300
O4   0.26260   0.85449   0.29471   1.00000   0.01280
O-h5   0.24700   0.05290   0.09210   0.43000   0.01720
H   0.09240   0.01460   0.02150   0.43000   0.04100
F   0.26930   0.05890   0.10430   0.57000   0.01720
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 0.01050 0.01610 0.01410 0.00200 0.00230 0.00160
Fe1 0.01050 0.01610 0.01410 0.00200 0.00230 0.00160
Mg2 0.01220 0.01270 0.01440 0.00070 -0.00040 0.00550
Mg3 0.01300 0.01510 0.01340 -0.00030 -0.00150 0.00520
Si 0.00500 0.01040 0.01050 -0.00020 -0.00020 0.00310
O1 0.01150 0.01090 0.01690 0.00060 0.00070 0.00570
O2 0.01110 0.01330 0.01270 -0.00040 0.00100 -0.00060
O3 0.01060 0.01830 0.01180 -0.00050 0.00050 0.00740
O4 0.00590 0.01700 0.01540 -0.00010 0.00040 0.00500
O-h5 0.01550 0.01720 0.01880 0.00100 0.00310 0.00560
H 0.02900 0.04400 0.04200 -0.00600 -0.00700 0.00400
F 0.01550 0.01720 0.01880 0.00100 0.00310 0.00560