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 = 500 C
;
_database_code_amcsd 0008729
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.898 Fe3.938 Mg1.252 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.68020
_cell_length_b 18.3852
_cell_length_c 5.34547
_cell_angle_alpha 90
_cell_angle_beta 101.9161
_cell_angle_gamma 90
_cell_volume 930.846
_exptl_crystal_density_diffrn      3.440
_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   0.19800   0.01646
FeM1   0.00000   0.08800   0.50000   0.65100   0.01646
MgM1   0.00000   0.08800   0.50000   0.15100   0.01646
MnM2   0.00000   0.17930   0.00000   0.22500   0.00595
FeM2   0.00000   0.17930   0.00000   0.39700   0.00595
MgM2   0.00000   0.17930   0.00000   0.37800   0.00595
MnM3   0.00000   0.00000   0.00000   0.11400   0.03483
FeM3   0.00000   0.00000   0.00000   0.69200   0.03483
MgM3   0.00000   0.00000   0.00000   0.19400   0.03483
MnM4   0.00000   0.25700   0.50000   0.46900   0.05826
CaM4   0.00000   0.25700   0.50000   0.05000   0.05826
FeM4   0.00000   0.25700   0.50000   0.48100   0.05826
SiT1   0.28130   0.08410   0.26690   0.95300   0.01444
FeT1   0.28130   0.08410   0.26690   0.04700   0.01444
SiT2   0.30100   0.16590   0.78490   1.00000   0.01317
H1   0.19880   0.00000   0.70600   1.00000   0.14945
O1   0.11260   0.08830   0.20900   1.00000   0.01887
O2   0.12410   0.17370   0.70990   1.00000   0.01824
O3   0.11480   0.00000   0.71460   1.00000   0.01735
O4   0.37620   0.24040   0.76700   1.00000   0.02280
O5   0.34650   0.12720   0.05430   1.00000   0.02330
O6   0.34710   0.12080   0.55290   1.00000   0.02267
O7   0.33450   0.00000   0.26910   1.00000   0.02166