data_global
_chemical_name_mineral 'Congolite'
loop_
_publ_author_name
'Mendoza-Alvarez M E'
'Yvon K'
'Depmeier W'
'Schmid H'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 41 
_journal_year 1985
_journal_page_first 1551
_journal_page_last 1552
_publ_section_title
;
 Structure refinement of trigonal iron-chlorine boracite
;
_database_code_amcsd 0019541
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe3 Cl B7 O13'
_cell_length_a 8.6231
_cell_length_b 8.6231
_cell_length_c 21.0503
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1355.551
_exptl_crystal_density_diffrn      3.577
_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_U_iso_or_equiv
Fe   0.14727   0.29642   0.32700   0.00692
Cl   0.00000   0.00000   0.26630   0.01217
Bl   0.16360  -0.16550   0.08261   0.00480
B2   0.10020  -0.10270  -0.02895   0.00450
B3   0.00000   0.00000   0.10180   0.00610
O1   0.00000   0.00000  -0.01215   0.00390
O21  -0.15930  -0.00080   0.10509   0.00500
O22   0.28880   0.25910  -0.03720   0.00460
O23   0.20030  -0.02310  -0.08789   0.00430
O24  -0.30450  -0.22460   0.02118   0.00460
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 0.00571 0.00817 0.00786 0.00412 0.00135 0.00319
Cl 0.01059 0.01059 0.01526 0.00531 0.00000 0.00000
Bl 0.00424 0.00480 0.00651 0.00311 0.00056 -0.00064
B2 0.00339 0.00452 0.00539 0.00170 0.00008 0.00008
B3 0.00509 0.00509 0.00808 0.00254 0.00000 0.00000
O1 0.00311 0.00311 0.00539 0.00155 0.00000 0.00000
O21 0.00223 0.00387 0.00808 0.00096 0.00048 -0.00072
O22 0.00322 0.00435 0.00561 0.00161 0.00056 -0.00096
O23 0.00438 0.00342 0.00359 0.00085 0.00088 -0.00008
O24 0.00494 0.00339 0.00449 0.00136 0.00096 0.00000