data_global
_chemical_name_mineral 'Manganogrunerite'
loop_
_publ_author_name
'Reece J J'
'Redfern S A T'
'Welch M D'
'Henderson C M B'
'McCammon C A'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 29 
_journal_year 2002
_journal_page_first 562
_journal_page_last 570
_publ_section_title
;
 Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles
 Sample: BM40798, T = 100 C
;
_database_code_amcsd 0008723
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.899 Fe3.938 Mg1.251 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.63541
_cell_length_b 18.3403
_cell_length_c 5.34220
_cell_angle_alpha 90
_cell_angle_beta 102.1312
_cell_angle_gamma 90
_cell_volume 922.972
_exptl_crystal_density_diffrn      3.469
_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
MnM1   0.00000   0.08840   0.50000   0.15700   0.00380
FeM1   0.00000   0.08840   0.50000   0.68700   0.00380
MgM1   0.00000   0.08840   0.50000   0.15600   0.00380
MnM2   0.00000   0.17910   0.00000   0.18000   0.00431
FeM2   0.00000   0.17910   0.00000   0.45800   0.00431
MgM2   0.00000   0.17910   0.00000   0.36200   0.00431
MnM3   0.00000   0.00000   0.00000   0.05700   0.01722
FeM3   0.00000   0.00000   0.00000   0.72800   0.01722
MgM3   0.00000   0.00000   0.00000   0.21500   0.01722
MnM4   0.00000   0.25000   0.50000   0.58400   0.03293
CaM4   0.00000   0.25000   0.50000   0.05000   0.03293
FeM4   0.00000   0.25000   0.50000   0.36600   0.03293
SiT1   0.28090   0.08460   0.26850   0.95300   0.00899
FeT1   0.28090   0.08460   0.26850   0.04700   0.00899
SiT2   0.30260   0.16650   0.78510   1.00000   0.00671
H1   0.21410   0.00000   0.72800   1.00000   0.09119
O1   0.11290   0.08900   0.20570   1.00000   0.00963
O2   0.12280   0.17330   0.71340   1.00000   0.00773
O3   0.11170   0.00000   0.71450   1.00000   0.00317
O4   0.37300   0.24190   0.76700   1.00000   0.01140
O5   0.34900   0.12877   0.05750   1.00000   0.01153
O6   0.34510   0.12110   0.55270   1.00000   0.01191
O7   0.33620   0.00000   0.27200   1.00000   0.01393