data_global
_chemical_name_mineral 'Romanechite'
loop_
_publ_author_name
'Turner S'
'Post J E'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 1155
_journal_page_last 1161
_publ_section_title
;
 Refinement of the substructure and superstructure of romanechite
;
_database_code_amcsd 0001198
_chemical_formula_sum 'Mn5 O11.18 Ba.66 H1.18'
_cell_length_a 13.929
_cell_length_b 2.8459
_cell_length_c 9.678
_cell_angle_alpha 90
_cell_angle_beta 92.39
_cell_angle_gamma 90
_cell_volume 383.307
_exptl_crystal_density_diffrn      4.725
_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
Mn1   0.00000   0.50000   0.00000   1.00000
Mn2   0.99978   0.00000   0.26820   1.00000
Mn3   0.34010   0.00000   0.48410   1.00000
O1   0.56690   0.00000   0.17730   1.00000
O2   0.09760   0.00000   0.42440   1.00000
O3   0.76630   0.00000   0.39580   1.00000
O4   0.42480   0.00000   0.33540   1.00000
O5   0.92630   0.00000   0.07210   1.00000
Ba   0.24660   0.00000   0.12420   0.33000
O-H   0.25000   0.00000   0.13100   0.59000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.01810 0.00240 0.00970 0.00000 0.00420 0.00000
Mn2 0.01400 0.00350 0.00930 0.00000 0.00100 0.00000
Mn3 0.01390 0.00370 0.01020 0.00000 0.00180 0.00000
O1 0.01870 0.00350 0.01340 0.00000 0.00370 0.00000
O2 0.01880 0.00410 0.01440 0.00000 -0.00120 0.00000
O3 0.01680 0.00540 0.01140 0.00000 0.00120 0.00000
O4 0.01580 0.00430 0.01360 0.00000 0.00440 0.00000
O5 0.02220 0.00470 0.03030 0.00000 0.01080 0.00000
Ba 0.01310 0.01190 0.01270 0.00000 0.00090 0.00000