data_global
_chemical_name_mineral 'Roscoelite 1M'
loop_
_publ_author_name
'Brigatti M F'
'Caprilli E'
'Marchesini M'
'Poppi L'
_journal_name_full 'Clays and Clay Minerals'
_journal_volume 51 
_journal_year 2003
_journal_page_first 301
_journal_page_last 308
_publ_section_title
;
 The crystal structure of roscoelite-1M
;
_database_code_amcsd 0020944
_chemical_compound_source 'Reppia, Val Graveglia, Italy'
_chemical_formula_sum '(Ba.006 K.994) Al.89 Fe.15 Mg.1 Mn.062 V1.696 Ti.006 Si3.15 O12'
_cell_length_a 5.292
_cell_length_b 9.131
_cell_length_c 10.206
_cell_angle_alpha 90
_cell_angle_beta 100.98
_cell_angle_gamma 90
_cell_volume 484.139
_exptl_crystal_density_diffrn      3.053
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
BaA   0.00000   0.50000   0.00000   0.00600   0.02900
KA   0.00000   0.50000   0.00000   0.99400   0.02900
AlM1   0.00000   0.00000   0.50000   0.00110   0.00800
FeM1   0.00000   0.00000   0.50000   0.00400   0.00800
MgM1   0.00000   0.00000   0.50000   0.00270   0.00800
MnM1   0.00000   0.00000   0.50000   0.00170   0.00800
VM1   0.00000   0.00000   0.50000   0.04580   0.00800
AlM2   0.00000   0.33500   0.50000   0.01940   0.01100
FeM2   0.00000   0.33500   0.50000   0.07300   0.01100
MgM2   0.00000   0.33500   0.50000   0.04850   0.01100
MnM2   0.00000   0.33500   0.50000   0.03010   0.01100
VM2   0.00000   0.33500   0.50000   0.82510   0.01100
TiM2   0.00000   0.33500   0.50000   0.00300   0.01100
SiT   0.08050   0.16950   0.22540   0.78750   0.00800
AlT   0.08050   0.16950   0.22540   0.21250   0.00800
O1   0.04710   0.00000   0.17270   1.00000   0.02000
O2   0.31250   0.24490   0.16090   1.00000   0.01900
O3   0.14160   0.18250   0.38800   1.00000   0.01400
O4   0.10290   0.50000   0.39240   1.00000   0.01800
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
BaA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000
KA 0.02700 0.02800 0.03000 0.00000 0.00400 0.00000
AlM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
FeM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
MgM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
MnM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
VM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
TiM2 0.00800 0.01100 0.01400 0.00000 -0.00100 0.00000
SiT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000
AlT 0.00600 0.00900 0.01000 0.00000 0.00100 0.00000
O1 0.02600 0.01400 0.01700 0.00000 -0.00100 0.00000
O2 0.01500 0.02600 0.01500 -0.00800 0.00100 -0.00100
O3 0.01200 0.01600 0.01200 -0.00100 0.00200 0.00000
O4 0.01500 0.02300 0.01800 0.00000 0.00700 0.00000