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 II, T = 550 C
;
_database_code_amcsd 0008731
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.9 Fe3.937 Mg1.251 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.68170
_cell_length_b 18.3862
_cell_length_c 5.34561
_cell_angle_alpha 90
_cell_angle_beta 101.8999
_cell_angle_gamma 90
_cell_volume 931.120
_exptl_crystal_density_diffrn      3.439
_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   0.08730   0.50000   0.19500   0.01988
FeM1   0.00000   0.08730   0.50000   0.65400   0.01988
MgM1   0.00000   0.08730   0.50000   0.15100   0.01988
MnM2   0.00000   0.17920   0.00000   0.23000   0.00722
FeM2   0.00000   0.17920   0.00000   0.38900   0.00722
MgM2   0.00000   0.17920   0.00000   0.38100   0.00722
MnM3   0.00000   0.00000   0.00000   0.11000   0.03850
FeM3   0.00000   0.00000   0.00000   0.70300   0.03850
MgM3   0.00000   0.00000   0.00000   0.18700   0.03850
MnM4   0.00000   0.25680   0.50000   0.47000   0.06079
CaM4   0.00000   0.25680   0.50000   0.05000   0.06079
FeM4   0.00000   0.25680   0.50000   0.48000   0.06079
SiT1   0.28190   0.08420   0.26660   0.95300   0.01596
FeT1   0.28190   0.08420   0.26660   0.04700   0.01596
SiT2   0.29990   0.16600   0.78420   1.00000   0.01431
H1   0.19600   0.00000   0.69800   1.00000   0.15958
O1   0.11260   0.08800   0.20830   1.00000   0.01925
O2   0.12420   0.17380   0.71070   1.00000   0.02115
O3   0.11410   0.00000   0.71230   1.00000   0.02026
O4   0.37660   0.24050   0.76520   1.00000   0.02356
O5   0.34650   0.12750   0.05470   1.00000   0.02520
O6   0.34760   0.12070   0.55270   1.00000   0.02634
O7   0.33550   0.00000   0.27200   1.00000   0.02356