data_global
_chemical_name_mineral 'Muirite'
loop_
_publ_author_name
'Malinovskii Y A'
'Pobedimskaya E A'
'Belov N V'
_journal_name_full 'Soviet Physics Doklady'
_journal_volume 20 
_journal_year 1975
_journal_page_first 163
_journal_page_last 164
_publ_section_title
;
 Crystal structure of muirite Ba9(Ca,Ba)(Ca,Ti)4(OH)8[Si8O24](Cl,OH)8
;
_database_code_amcsd 0018352
_chemical_compound_source 'Big Creek, Fresno County, California, USA'
_chemical_formula_sum 'Ba9.5 Ca3.5 Ti Si8 O36 Cl4 H12'
_cell_length_a 14.000
_cell_length_b 14.000
_cell_length_c 5.625
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1102.500
_exptl_crystal_density_diffrn      3.686
_symmetry_space_group_name_H-M 'P 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x,-z'
  '-y,x,z'
  'x,-y,z'
  '-x,y,-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x,-z'
  'y,-x,z'
  '-x,y,z'
  'x,-y,-z'
  '-x,-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
Ba1   0.00000   0.00000   0.25500   0.50000   0.00874
Ba2   0.33400   0.00000   0.50000   1.00000   0.01115
Ba3   0.23300   0.23300   0.00000   1.00000   0.01102
Ca1   0.50000   0.50000   0.50000   0.50000   0.01748
Ba1   0.50000   0.50000   0.50000   0.50000   0.01748
Ca2   0.50000   0.13600   0.00000   0.75000   0.01001
Ti2   0.50000   0.13600   0.00000   0.25000   0.01001
Si   0.39700   0.23600   0.50000   1.00000   0.01064
O1   0.38500   0.17100   0.26700   1.00000   0.02140
O2   0.32000   0.32000   0.50000   1.00000   0.04914
O3   0.50000   0.29200   0.50000   1.00000   0.01735
O-H1   0.22300   0.00000   0.00000   0.50000   0.00798
Cl1   0.22300   0.00000   0.00000   0.50000   0.00798
O-H2   0.14700   0.14700   0.50000   0.50000   0.00785
Cl2   0.14700   0.14700   0.50000   0.50000   0.00785
O-H3   0.00000   0.50000   0.25300   1.00000   0.03128
O-H4   0.40300   0.40300   0.00000   1.00000   0.03597