data_global
_chemical_name_mineral 'Trembathite'
loop_
_publ_author_name
'Schindler M'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 36 
_journal_year 1998
_journal_page_first 1195
_journal_page_last 1201
_publ_section_title
;
 The crystal structure of trembathite, (Mg1.55Fe1.43Mn0.02)B7O13Cl, a mineral of
 the boracite group: An example of the insertion of a cluster into a three-dimensional net
;
_database_code_amcsd 0005564
_chemical_formula_sum '(Mg1.56 Fe1.44) B7 O13 Cl'
_cell_length_a 8.588
_cell_length_b 8.588
_cell_length_c 21.050
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1344.518
_exptl_crystal_density_diffrn      3.242
_symmetry_space_group_name_H-M 'R 3 c'
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,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg   0.70150   0.85010   0.00000   0.52000 ?
Fe   0.70150   0.85010   0.00000   0.48000 ?
B1   0.10100  -0.10200   0.14480   1.00000   0.00800
B2  -0.16900   0.16900   0.08840   1.00000 ?
B3   0.66667   0.33333   0.10690   1.00000 ?
O1   0.00000   0.00000   0.16200   1.00000 ?
O2   0.74630   0.64120   0.02740   1.00000 ?
O3   0.63830   0.04330  -0.03060   1.00000 ?
O4   0.77660   0.97610   0.08480   1.00000 ?
O5   0.49340   0.66600  -0.05620   1.00000 ?
Cl   0.00000   0.00000  -0.06260   1.00000 ?
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
Mg 0.01000 0.00500 0.00800 0.00600 -0.00500 -0.00200
Fe 0.01000 0.00500 0.00800 0.00600 -0.00500 -0.00200
B2 0.01200 0.00600 0.01200 0.00500 -0.00200 -0.00300
B3 0.01000 0.01000 0.00200 0.00500 0.00000 0.00000
O1 0.00800 0.00800 0.00800 0.00400 0.00000 0.00000
O2 0.00700 0.00600 0.00600 0.00300 -0.00300 -0.00300
O3 0.00900 0.00600 0.00500 0.00300 -0.00200 -0.00100
O4 0.00900 0.00100 0.00700 0.00200 -0.00200 -0.00200
O5 0.01300 0.00500 0.00900 0.00700 0.00100 0.00100
Cl 0.01300 0.01300 0.01200 0.00600 0.00000 0.00000