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 = 550 C
;
_database_code_amcsd 0008730
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.68373
_cell_length_b 18.3884
_cell_length_c 5.34604
_cell_angle_alpha 90
_cell_angle_beta 101.8916
_cell_angle_gamma 90
_cell_volume 931.530
_exptl_crystal_density_diffrn      3.437
_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   0.08800   0.50000   0.19500   0.01976
FeM1   0.00000   0.08800   0.50000   0.65200   0.01976
MgM1   0.00000   0.08800   0.50000   0.15300   0.01976
MnM2   0.00000   0.17940   0.00000   0.23600   0.00760
FeM2   0.00000   0.17940   0.00000   0.38700   0.00760
MgM2   0.00000   0.17940   0.00000   0.37700   0.00760
MnM3   0.00000   0.00000   0.00000   0.11500   0.03888
FeM3   0.00000   0.00000   0.00000   0.69500   0.03888
MgM3   0.00000   0.00000   0.00000   0.19000   0.03888
MnM4   0.00000   0.25680   0.50000   0.46200   0.06333
CaM4   0.00000   0.25680   0.50000   0.05000   0.06333
FeM4   0.00000   0.25680   0.50000   0.48800   0.06333
SiT1   0.28210   0.08390   0.26580   0.95300   0.01710
FeT1   0.28210   0.08390   0.26580   0.04700   0.01710
SiT2   0.30010   0.16630   0.78520   1.00000   0.01469
H1   0.19340   0.00000   0.69500   1.00000   0.16591
O1   0.11230   0.08850   0.20810   1.00000   0.02026
O2   0.12500   0.17400   0.71080   1.00000   0.02090
O3   0.11380   0.00000   0.71260   1.00000   0.01988
O4   0.37690   0.24070   0.76720   1.00000   0.02444
O5   0.34650   0.12720   0.05430   1.00000   0.02495
O6   0.34730   0.12100   0.55230   1.00000   0.02685
O7   0.33400   0.00000   0.27000   1.00000   0.02457