#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007148
_chemical_name '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 = 600 C
 Locality: Langban, Sweden
;
_chemical_formula_sum 'Mn1.901 Fe3.938 Mg1.249 Ca.1 Si7.812 H2 O24'
_cell_length_a 9.68245
_cell_length_b 18.3848
_cell_length_c 5.34572
_cell_angle_alpha 90
_cell_angle_beta 101.8796
_cell_angle_gamma 90
_cell_volume 931.210
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
MnM1   0.00000   0.08700   0.50000   0.19600   0.02242
FeM1   0.00000   0.08700   0.50000   0.65200   0.02242
MgM1   0.00000   0.08700   0.50000   0.15200   0.02242
MnM2   0.00000   0.17930   0.00000   0.24300   0.00735
FeM2   0.00000   0.17930   0.00000   0.36000   0.00735
MgM2   0.00000   0.17930   0.00000   0.39700   0.00735
MnM3   0.00000   0.00000   0.00000   0.11900   0.03863
FeM3   0.00000   0.00000   0.00000   0.73000   0.03863
MgM3   0.00000   0.00000   0.00000   0.15100   0.03863
MnM4   0.00000   0.25620   0.50000   0.45200   0.07346
CaM4   0.00000   0.25620   0.50000   0.05000   0.07346
FeM4   0.00000   0.25620   0.50000   0.49800   0.07346
SiT1   0.28300   0.08380   0.26720   0.95300   0.01760
FeT1   0.28300   0.08380   0.26720   0.04700   0.01760
SiT2   0.29890   0.16630   0.78340   1.00000   0.01659
H1   0.19360   0.00000   0.70200   1.00000   0.18364
O1   0.11310   0.08810   0.20940   1.00000   0.02267
O2   0.12380   0.17370   0.71060   1.00000   0.02153
O3   0.11360   0.00000   0.71100   1.00000   0.02330
O4   0.37690   0.24070   0.76610   1.00000   0.02508
O5   0.34660   0.12720   0.05380   1.00000   0.02584
O6   0.34730   0.12100   0.55210   1.00000   0.03002
O7   0.33500   0.00000   0.27120   1.00000   0.02482