data_global
_chemical_name_mineral 'Congolite'
loop_
_publ_author_name
'Dowty E'
'Clark J R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 138 
_journal_year 1973
_journal_page_first 64
_journal_page_last 99
_publ_section_title
;
 Crystal-structure refinements for orthorhombic boracite,
 Mg3B7O13Cl, and a trigonal, iron-rich analogue
;
_database_code_amcsd 0010745
_chemical_compound_source 'Bischofferode, Thuringen, Germany'
_chemical_formula_sum '(Fe2.4 Mg.6) B7 O13 Cl'
_cell_length_a 8.612
_cell_length_b 8.612
_cell_length_c 21.0650
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1353.007
_exptl_crystal_density_diffrn      3.444
_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
Fe   0.14800   0.29710   0.32700   0.80000   0.00937
Mg   0.14800   0.29710   0.32700   0.20000   0.00937
B11   0.16200  -0.16900   0.08280   1.00000   0.00747
B2   0.09900  -0.10500  -0.02860   1.00000   0.00988
B3   0.00000   0.00000   0.10200   1.00000   0.01216
O1   0.00000   0.00000  -0.01260   1.00000   0.00887
O21  -0.16000  -0.00100   0.10560   1.00000   0.00747
O22   0.28900   0.26100  -0.03530   1.00000   0.00811
O23   0.19900  -0.02200  -0.08690   1.00000   0.00849
O24  -0.30600  -0.22600   0.02040   1.00000   0.00836
Cl   0.00000   0.00000   0.26540   1.00000   0.01469
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
Fe 0.00958 0.01071 0.00854 0.00535 0.00080 0.00239
Mg 0.00958 0.01071 0.00854 0.00535 0.00080 0.00239
B11 0.00676 0.01606 0.00450 0.00902 -0.00239 -0.00318
B2 0.00310 0.01212 0.00450 0.00169 -0.00478 -0.00716
B3 0.00789 0.00789 0.02023 0.00395 0.00000 0.00000
O1 0.00648 0.00648 0.01349 0.00310 0.00000 0.00000
O21 0.00507 0.00676 0.00899 0.00254 -0.00159 -0.00159
O22 0.00676 0.00986 0.00674 0.00395 -0.00080 -0.00239
O23 0.00704 0.00845 0.00225 -0.00141 -0.00080 -0.00080
O24 0.01381 0.00338 0.00674 0.00310 0.00080 0.00239
Cl 0.01409 0.01409 0.01574 0.00704 0.00000 0.00000