data_global
_chemical_name_mineral 'Mannardite'
loop_
_publ_author_name
'Szymanski J T'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 24 
_journal_year 1986
_journal_page_first 67
_journal_page_last 78
_publ_section_title
;
 The crystal structure of mannardite, a new hydrated cryptomelane-group
 (hollandite) mineral with a doubled short axis
;
_database_code_amcsd 0005210
_chemical_formula_sum 'Ba.517 (Ti2.984 V.508 Cr.508) O8.483 H.966'
_cell_length_a 14.357
_cell_length_b 14.357
_cell_length_c 5.908
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1217.777
_exptl_crystal_density_diffrn      4.395
_symmetry_space_group_name_H-M 'I 41/a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '3/4+y,1/4-x,1/4-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,1/4+x,1/4+z'
  '1/4-y,3/4+x,3/4+z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '3/4-y,3/4+x,3/4-z'
  '1/4-y,1/4+x,1/4-z'
  '3/4+y,3/4-x,3/4+z'
  '1/4+y,1/4-x,1/4+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1   0.00000   0.25000   0.62500   0.11400
Ba2   0.00000   0.25000   0.54740   0.02800
Ba3   0.00000   0.25000   0.12500   0.80800
Ba4   0.00000   0.25000   0.05250   0.02800
Ti1   0.24452   0.34237   0.12453   0.74600
V1   0.24452   0.34237   0.12453   0.22000
Cr1   0.24452   0.34237   0.12453   0.03400
Ti2   0.59098   0.50933   0.12613   0.74600
Cr2   0.59098   0.50933   0.12613   0.22000
V2   0.59098   0.50933   0.12613   0.03400
O1   0.32008   0.22580   0.12611   1.00000
O2   0.35252   0.56283   0.12194   1.00000
O3   0.18545   0.10368   0.12477   1.00000
O4   0.47578   0.43039   0.12928   1.00000
Wat1   0.00000   0.25000   0.62500   0.83000
Wat2   0.00000   0.25000   0.12500   0.13600
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
Ba1 0.02130 0.02130 0.02920 0.00000 0.00000 0.00000
Ba2 0.02130 0.02130 0.02920 0.00000 0.00000 0.00000
Ba3 0.01910 0.01910 0.01890 0.00000 0.00000 0.00000
Ba4 0.01910 0.01910 0.01890 0.00000 0.00000 0.00000
Ti1 0.00790 0.00620 0.00520 0.00020 -0.00060 -0.00200
V1 0.00790 0.00620 0.00520 0.00020 -0.00060 -0.00200
Cr1 0.00790 0.00620 0.00520 0.00020 -0.00060 -0.00200
Ti2 0.00610 0.00920 0.00540 -0.00080 0.00220 -0.00080
Cr2 0.00610 0.00920 0.00540 -0.00080 0.00220 -0.00080
V2 0.00610 0.00920 0.00540 -0.00080 0.00220 -0.00080
O1 0.00620 0.00610 0.00670 0.00010 0.00170 0.00040
O2 0.00820 0.00770 0.00630 0.00320 0.00250 0.00390
O3 0.00820 0.00850 0.00640 0.00320 0.00410 -0.00270
O4 0.00570 0.00670 0.00580 0.00020 0.00000 0.00130
Wat1 0.02130 0.02130 0.02920 0.00000 0.00000 0.00000
Wat2 0.01910 0.01910 0.01890 0.00000 0.00000 0.00000