data_global
_chemical_name_mineral 'Oftedalite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
'Ball N A'
'Cerny P'
'Kristiansen R'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 943
_journal_page_last 949
_publ_section_title
;
 Oftedalite, (Sc,Ca,Mn2+)2 K (Be,Al)3 Si12 O30, a new member of the milarite
 group from the Heftetjern pegmatite, Tordal, Norway: description and crystal
 structure
;
_database_code_amcsd 0006096
_chemical_compound_source 'Heftetjern pegmatite, Tordal, Norway'
_chemical_formula_sum 'K (Sc.84 Ca1.03 Mn.09 Y.01 Fe.03) (Be2.859 Al.141) Si12 O30'
_cell_length_a 10.097
_cell_length_b 10.097
_cell_length_c 13.991
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1235.276
_exptl_crystal_density_diffrn      2.614
_symmetry_space_group_name_H-M 'P 6/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,1/2+z'
  '-x,-x+y,1/2-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,1/2+z'
  'x-y,-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
KC   0.00000   0.00000   0.25000   1.00000   0.02040
ScA   0.33333   0.66667   0.25000   0.42000   0.00900
CaA   0.33333   0.66667   0.25000   0.51500   0.00900
MnA   0.33333   0.66667   0.25000   0.04500   0.00900
YA   0.33333   0.66667   0.25000   0.00500   0.00900
Fe2+A   0.33333   0.66667   0.25000   0.01500   0.00900
BeT2   0.00000   0.50000   0.25000   0.95300   0.00900
AlT2   0.00000   0.50000   0.25000   0.04700   0.00900
SiT1   0.08840   0.34660   0.10937   1.00000   0.00760
O1   0.10440   0.40050   0.00000   1.00000   0.01400
O2   0.20300   0.28180   0.13000   1.00000   0.02200
O3   0.12160   0.48170   0.18160   1.00000   0.01600
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
KC 0.01750 0.01750 0.02600 0.00870 0.00000 0.00000
ScA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
CaA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
MnA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
YA 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
Fe2+A 0.00700 0.00700 0.01310 0.00350 0.00000 0.00000
BeT2 0.01000 0.00900 0.00800 0.00500 0.00000 0.00000
AlT2 0.01000 0.00900 0.00800 0.00500 0.00000 0.00000
SiT1 0.00580 0.00570 0.01100 0.00270 -0.00110 -0.00240
O1 0.02100 0.01700 0.00500 0.01100 0.00000 0.00000
O2 0.02300 0.02800 0.02800 0.02300 -0.00300 -0.00200
O3 0.02300 0.01300 0.01500 0.01200 -0.00100 -0.00400