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 = 400 C
;
_database_code_amcsd 0008727
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.9 Fe3.94 Mg1.248 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.67027
_cell_length_b 18.3656
_cell_length_c 5.34465
_cell_angle_alpha 90
_cell_angle_beta 101.9899
_cell_angle_gamma 90
_cell_volume 928.504
_exptl_crystal_density_diffrn      3.449
_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   0.08860   0.50000   0.15500   0.01267
FeM1   0.00000   0.08860   0.50000   0.68200   0.01267
MgM1   0.00000   0.08860   0.50000   0.16300   0.01267
MnM2   0.00000   0.17980   0.00000   0.21400   0.00469
FeM2   0.00000   0.17980   0.00000   0.41200   0.00469
MgM2   0.00000   0.17980   0.00000   0.37400   0.00469
MnM3   0.00000   0.00000   0.00000   0.07600   0.03268
FeM3   0.00000   0.00000   0.00000   0.75000   0.03268
MgM3   0.00000   0.00000   0.00000   0.17400   0.03268
MnM4   0.00000   0.25390   0.50000   0.54300   0.05193
CaM4   0.00000   0.25390   0.50000   0.05000   0.05193
FeM4   0.00000   0.25390   0.50000   0.40700   0.05193
SiT1   0.28170   0.08410   0.26670   0.95300   0.01241
FeT1   0.28170   0.08410   0.26670   0.04700   0.01241
SiT2   0.30100   0.16590   0.78570   1.00000   0.01229
H1   0.20470   0.00000   0.70700   1.00000   0.14565
O1   0.11400   0.08870   0.20800   1.00000   0.01659
O2   0.12390   0.17370   0.71190   1.00000   0.01570
O3   0.11220   0.00000   0.71350   1.00000   0.01229
O4   0.37450   0.24080   0.76850   1.00000   0.01874
O5   0.34710   0.12770   0.05530   1.00000   0.02102
O6   0.34660   0.12120   0.55310   1.00000   0.02052
O7   0.33430   0.00000   0.27060   1.00000   0.01900