data_9005289
_chemical_name 'Gaudefroyite'
loop_
_publ_author_name
'Hoffmann C'
'Armbruster T'
'Kunz M'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 9
_journal_year 1997
_journal_page_first 7
_journal_page_last 19
_publ_section_title
;
 Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
 Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra
;
_chemical_formula_sum 'Ca4 Mn3 B3 C O15'
_cell_length_a 10.589
_cell_length_b 10.589
_cell_length_c 5.891
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 572.044
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
Ca1   0.33333   0.66667   0.25000   1.00000   0.00720
Ca2   0.13169   0.83212   0.25000   1.00000   0.00810
Mn   0.00000   0.50000   0.00000   1.00000   0.00460
B   0.21790   0.76850   0.75000   1.00000   0.00620
C   0.00000   0.00000   0.06990   0.50000   0.00880
O1   0.09260   0.47270   0.25000   1.00000   0.00570
O2   0.31690   0.91600   0.75000   1.00000   0.00970
O3   0.30300   0.47220   0.54390   1.00000   0.00830
O4   0.05340   0.91340   0.57380   0.50000   0.01290