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 = 600 C
;
_database_code_amcsd 0008732
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Mn1.897 Fe3.938 Mg1.199 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.68509
_cell_length_b 18.3886
_cell_length_c 5.34607
_cell_angle_alpha 90
_cell_angle_beta 101.8720
_cell_angle_gamma 90
_cell_volume 931.744
_exptl_crystal_density_diffrn      3.431
_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   0.19900   0.02166
FeM1   0.00000   0.08730   0.50000   0.65800   0.02166
MgM1   0.00000   0.08730   0.50000   0.11600   0.02166
MnM2   0.00000   0.17960   0.00000   0.24800   0.00836
FeM2   0.00000   0.17960   0.00000   0.36200   0.00836
MgM2   0.00000   0.17960   0.00000   0.39000   0.00836
MnM3   0.00000   0.00000   0.00000   0.12900   0.03926
FeM3   0.00000   0.00000   0.00000   0.68400   0.03926
MgM3   0.00000   0.00000   0.00000   0.18700   0.03926
MnM4   0.00000   0.25630   0.50000   0.43700   0.06586
CaM4   0.00000   0.25630   0.50000   0.05000   0.06586
FeM4   0.00000   0.25630   0.50000   0.51300   0.06586
SiT1   0.28200   0.08410   0.26660   0.95300   0.01938
FeT1   0.28200   0.08410   0.26660   0.04700   0.01938
SiT2   0.29990   0.16600   0.78390   1.00000   0.01469
H1   0.19380   0.00000   0.69800   1.00000   0.16845
O1   0.11230   0.08820   0.20970   1.00000   0.02153
O2   0.12420   0.17370   0.70990   1.00000   0.02140
O3   0.11390   0.00000   0.71200   1.00000   0.02305
O4   0.37630   0.24030   0.76630   1.00000   0.02571
O5   0.34620   0.12710   0.05430   1.00000   0.02571
O6   0.34800   0.12100   0.55210   1.00000   0.02888
O7   0.33440   0.00000   0.27090   1.00000   0.02584