data_global
_chemical_name_mineral 'Tincalconite'
loop_
_publ_author_name
'Giacovazzo C'
'Menchetti S'
'Scordari F'
_journal_name_full 'American Mineralogist'
_journal_volume 58 
_journal_year 1973
_journal_page_first 523
_journal_page_last 530
_publ_section_title
;
 The crystal structure of tincalconite
;
_database_code_amcsd 0000321
_chemical_formula_sum 'Na B2 O6 H5'
_cell_length_a 11.09
_cell_length_b 11.09
_cell_length_c 21.07
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2244.183
_exptl_crystal_density_diffrn      1.940
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1   0.00000   0.66950   0.50000
Na2   0.00000   0.00000   0.50000
Na3   0.00000   0.00000   0.09280
B1   0.09260   0.26760   0.38250
B2   0.23850   0.05850   0.28820
O1   0.00000   0.53340   0.00000
O2   0.03250   0.29110   0.25260
O3   0.21290   0.04210   0.35030
O-H4   0.12810   0.19420   0.42900
O-H5   0.26300   0.17940   0.25770
Wat6   0.08850   0.22230   0.13390
Wat7   0.00000   0.86200   0.00000
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
Na1 0.01776 0.01869 0.01574 0.00888 0.00103 0.00103
Na2 0.01355 0.01355 0.02699 0.00654 0.00000 0.00000
Na3 0.03505 0.03505 0.04723 0.01776 0.00000 0.00000
B1 0.01028 0.02009 0.00900 0.01028 0.00205 0.00103
B2 0.01682 0.01122 0.02699 0.00888 0.00410 0.00410
O1 0.00187 0.00607 0.01574 0.00093 -0.00513 -0.00308
O2 0.01449 0.00654 0.02249 0.00000 -0.00718 0.00718
O3 0.02009 0.00888 0.01349 0.00701 0.00308 0.00205
O-H4 0.01822 0.00794 0.01349 0.00981 0.00410 0.00205
O-H5 0.07944 0.02523 0.03823 0.04019 0.03076 0.02153
Wat6 0.03505 0.03084 0.01125 0.02056 -0.00923 -0.00410