data_global
_chemical_name_mineral 'Cronstedtite'
loop_
_publ_author_name
'Hybler J'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 18 
_journal_year 2006
_journal_page_first 197
_journal_page_last 205
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: HER
 Note: 1T polytype
;
_database_code_amcsd 0007145
_chemical_compound_source 'Herja, Romania'
_chemical_formula_sum 'Fe3.63 Si1.37 O9 H4'
_cell_length_a 5.494
_cell_length_b 5.494
_cell_length_c 7.090
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 185.334
_exptl_crystal_density_diffrn      3.487
_symmetry_space_group_name_H-M 'P 3 1 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,z'
  '-y,x-y,z'
  'y,x,z'
  '-x+y,-x,z'
  '-x,-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
FeM1   0.66530   0.00000   0.50000   1.00000   0.00910
SiT1   0.33333   0.66667   0.10200   0.68500   0.01040
FeT1   0.33333   0.66667   0.10200   0.31500   0.01040
O1   0.44320   0.00000   0.02340   1.00000   0.03310
O-h1   0.00000   0.00000   0.35100   1.00000   0.01300
O-h2   0.33180   0.00000   0.63910   1.00000   0.01250
O4   0.33333   0.66667   0.34580   1.00000   0.01370
H1   0.00000   0.00000   0.22300   1.00000   0.03800
H2   0.34800   0.00000   0.74500   1.00000   0.03800
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
FeM1 0.00710 0.00720 0.01300 0.00360 0.00010 0.00000
SiT1 0.01070 0.01070 0.00980 0.00530 0.00000 0.00000
FeT1 0.01070 0.01070 0.00980 0.00530 0.00000 0.00000
O1 0.04200 0.03600 0.02000 0.01820 -0.00070 0.00000
O-h1 0.01400 0.01400 0.01100 0.00710 0.00000 0.00000
O-h2 0.01400 0.01400 0.00900 0.00710 0.00010 0.00000
O4 0.01400 0.01400 0.01400 0.00680 0.00000 0.00000