data_global
_chemical_name_mineral 'Hydroxycalcioromeite'
loop_
_publ_author_name
'Rouse R C'
'Dunn P J'
'Peacor D R'
'Wang L'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 141 
_journal_year 1998
_journal_page_first 562
_journal_page_last 569
_publ_section_title
;
 Structural studies of the natural antimonian pyrochlores I. Mixed valency,
 cation site splitting, and symmetry reduction in lewisite
 Sample: F-43m refinement
;
_database_code_amcsd 0013953
_chemical_compound_source 'cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil'
_chemical_formula_sum 'Ca1.04 Mn.07 Na.01 Sb1.64 Ti.76 Fe.19 Al.06 O6.91 H.91'
_cell_length_a 10.277
_cell_length_b 10.277
_cell_length_c 10.277
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1085.423
_exptl_crystal_density_diffrn      4.963
_symmetry_space_group_name_H-M 'F -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  'z,-y,-x'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  'y,-x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'x,z,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'z,y,x'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  'y,x,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  '-z,y,-x'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  '-y,x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-x,-z,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  '-z,-y,x'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  '-y,-x,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
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
CaA   0.87200   0.87200   0.87200   0.52000   0.00775
MnA   0.87200   0.87200   0.87200   0.03500   0.00775
NaA   0.87200   0.87200   0.87200   0.00500   0.00775
Sb3+A*   0.89180   0.89180   0.84150   0.10830   0.02913
Sb5+B   0.37522   0.37522   0.37522   0.49500   0.00424
TiB   0.37522   0.37522   0.37522   0.38000   0.00424
FeB   0.37522   0.37522   0.37522   0.09500   0.00424
AlB   0.37522   0.37522   0.37522   0.03000   0.00424
O1a   0.30460   0.00000   0.00000   1.00000   0.01963
O1b   0.45120   0.25000   0.25000   1.00000   0.00583
O-H2a   0.75000   0.75000   0.75000   0.91000   0.04217
O-H2b   0.00000   0.00000   0.00000   0.91000   0.03850
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
CaA 0.00780 0.00780 0.00780 -0.00070 -0.00070 -0.00070
MnA 0.00780 0.00780 0.00780 -0.00070 -0.00070 -0.00070
NaA 0.00780 0.00780 0.00780 -0.00070 -0.00070 -0.00070
Sb3+A' 0.03780 0.03780 0.01200 -0.03420 0.00310 0.00310
Sb5+B 0.00424 0.00424 0.00424 -0.00056 -0.00056 -0.00056
TiB 0.00424 0.00424 0.00424 -0.00056 -0.00056 -0.00056
FeB 0.00424 0.00424 0.00424 -0.00056 -0.00056 -0.00056
AlB 0.00424 0.00424 0.00424 -0.00056 -0.00056 -0.00056
O1a 0.01520 0.02190 0.02190 0.00000 0.00000 -0.01540
O1b 0.00860 0.00440 0.00440 0.00000 0.00000 -0.00300
O-H2a 0.04220 0.04220 0.04220 0.00000 0.00000 0.00000
O-H2b 0.03910 0.03910 0.03910 0.00000 0.00000 0.00000