data_global
_chemical_name_mineral 'Gaudefroyite'
loop_
_publ_author_name
'Antao S M'
'Hassan I'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 183
_journal_page_last 193
_publ_section_title
;
 Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
 Sample: HRPXRD, T = 25 C
;
_database_code_amcsd 0006167
_chemical_compound_source 'Wessels mine, Kalahari manganese field, South Africa'
_chemical_formula_sum 'Ca4 B3 Mn3 C O15'
_cell_length_a 10.60791
_cell_length_b 10.60791
_cell_length_c 5.88603
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 573.605
_exptl_crystal_density_diffrn      3.529
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+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
Ca1   0.33333   0.66667   0.25000   1.00000   0.00940
Ca2   0.13320   0.83230   0.25000   1.00000   0.00810
B   0.21800   0.76290   0.75000   1.00000   0.00470
Mn   0.00000   0.50000   0.00000   1.00000   0.00600
C   0.00000   0.00000   0.07720   0.50000   0.03920
O1   0.09320   0.47350   0.25000   1.00000   0.00940
O2   0.32110   0.91910   0.75000   1.00000   0.01380
O3   0.30370   0.47040   0.53990   1.00000   0.01710
OC   0.05310   0.90440   0.57450   0.50000   0.05570
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
Ca1 0.01140 0.01140 0.00510 0.00570 0.00000 0.00000
Ca2 0.01320 0.01080 0.00530 0.00930 0.00000 0.00000
B 0.01400 0.00320 0.00260 0.00640 0.00000 0.00000
Mn 0.00530 0.00460 0.00540 0.00020 -0.00240 0.00280
C 0.04600 0.04600 0.02500 0.02290 0.00000 0.00000
O1 0.02120 0.00360 0.00170 0.00040 0.00000 0.00000
O2 0.02010 0.02300 0.01570 0.02540 0.00000 0.00000
O3 0.01040 0.03090 0.00550 0.01230 -0.00150 -0.00090
OC 0.00170 0.04840 0.04660 -0.02960 -0.01300 0.03850