data_global
_chemical_name_mineral 'Grunerite'
loop_
_publ_author_name
'Finger L W'
_journal_name_full 'Mineralogical Society of America Special Paper'
_journal_volume 2
_journal_year 1969
_journal_page_first 95
_journal_page_last 100
_publ_section_title
;
 The crystal structure and cation distribution of a grunerite
;
_database_code_amcsd 2
_chemical_compound_source 'Wabush iron formation, Labrador, Canada'
_chemical_formula_sum '(Fe6.1 Mg.9) Si8 O23.5 (F.5 H1.5)'
_cell_length_a 9.5642
_cell_length_b 18.393
_cell_length_c 5.3388
_cell_angle_alpha 90.0
_cell_angle_beta 101.892
_cell_angle_gamma 90.0
_cell_volume 919.015
_exptl_crystal_density_diffrn  3.521
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Fe1   0.0  0.08781  0.5  0.848  0.00646
Mg1   0.0  0.08781  0.5  0.152  0.00646
Fe2   0.0  0.17936  0.0  0.773  0.00646
Mg2   0.0  0.17936  0.0  0.227  0.00646
Fe3   0.0  0.0  0.0  0.888  0.00709
Mg3   0.0  0.0  0.0  0.112  0.00709
Fe4   0.0  0.25741  0.5  0.985  0.01165
Mg4   0.0  0.25741  0.5  0.015  0.01165
Si1   0.2867  0.0836  0.2707  1.0  0.00557
Si2   0.2993  0.1667  0.778  1.0  0.00621
O1   0.112  0.0882  0.2044  1.0  0.00849
O2   0.1253  0.1735  0.7142  1.0  0.00747
O-H3   0.1147  0.0  0.7035  0.75  0.01381
F3   0.1147  0.0  0.7035  0.25  0.01381
O4   0.3839  0.2416  0.7689  1.0  0.00735
O5   0.3483  0.1275  0.0519  1.0  0.00975
O6   0.3478  0.1182  0.553  1.0  0.01089
O7   0.3376  0.0  0.27  1.0  0.00937
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
Fe1   0.00532  0.00943  0.00498  0.0  0.00198  0.0
Mg1   0.00532  0.00943  0.00498  0.0  0.00198  0.0
Fe2   0.00532  0.00823  0.00622  0.0  0.00198  0.0
Mg2   0.00532  0.00823  0.00622  0.0  0.00198  0.0
Fe3   0.00621  0.00857  0.00622  0.0  0.00074  0.0
Mg3   0.00621  0.00857  0.00622  0.0  0.00074  0.0
Fe4   0.00843  0.01645  0.01106  0.0  0.00421  0.0
Mg4   0.00843  0.01645  0.01106  0.0  0.00421  0.0
Si1   0.00399  0.00703  0.00553  -0.00026  0.0005  0.0
Si2   0.00444  0.00651  0.00747  -0.00166  0.00074  0.0
O1   0.00577  0.01028  0.00899  0.0  0.00173  0.00146
O2   0.00399  0.01028  0.0094  -0.00087  0.00272  -0.00146
O-H3   0.01864  0.012  0.01272  0.0  0.0057  0.0
F3   0.01864  0.012  0.01272  0.0  0.0057  0.0
O4   0.00887  0.00686  0.00567  -0.00087  -0.0005  0.00097
O5   0.00355  0.01371  0.01244  -0.00262  0.00223  0.0073
O6   0.00399  0.02057  0.0076  0.00349  -0.00025  -0.00438
O7   0.00843  0.0  0.02019  0.0  0.0052  0.0