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 = 200 C
;
_database_code_amcsd 0008724
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.9 Fe3.938 Mg1.25 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.64716
_cell_length_b 18.3470
_cell_length_c 5.34266
_cell_angle_alpha 90
_cell_angle_beta 102.0842
_cell_angle_gamma 90
_cell_volume 924.678
_exptl_crystal_density_diffrn      3.463
_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   0.08830   0.50000   0.15000   0.00659
FeM1   0.00000   0.08830   0.50000   0.68300   0.00659
MgM1   0.00000   0.08830   0.50000   0.16700   0.00659
MnM2   0.00000   0.17940   0.00000   0.19000   0.00481
FeM2   0.00000   0.17940   0.00000   0.44200   0.00481
MgM2   0.00000   0.17940   0.00000   0.36800   0.00481
MnM3   0.00000   0.00000   0.00000   0.06000   0.02140
FeM3   0.00000   0.00000   0.00000   0.76000   0.02140
MgM3   0.00000   0.00000   0.00000   0.18000   0.02140
MnM4   0.00000   0.25030   0.50000   0.58000   0.04053
CaM4   0.00000   0.25030   0.50000   0.05000   0.04053
FeM4   0.00000   0.25030   0.50000   0.37000   0.04053
SiT1   0.28130   0.08450   0.26890   0.95300   0.00963
FeT1   0.28130   0.08450   0.26890   0.04700   0.00963
SiT2   0.30180   0.16650   0.78460   1.00000   0.00874
H1   0.20800   0.00000   0.71800   1.00000   0.10765
O1   0.11370   0.08870   0.20660   1.00000   0.01191
O2   0.12240   0.17360   0.71170   1.00000   0.00975
O3   0.11070   0.00000   0.71480   1.00000   0.00557
O4   0.37280   0.24160   0.76700   1.00000   0.01381
O5   0.34840   0.12850   0.05640   1.00000   0.01444
O6   0.34520   0.12120   0.55310   1.00000   0.01482
O7   0.33610   0.00000   0.27110   1.00000   0.01482