data_global
_chemical_name_mineral 'Grandaite'
loop_
_publ_author_name
'Camara F'
'Ciriotti M E'
'Bittarello E'
'Nestola F'
'Massimi F'
'Radica F'
'Costa E'
'Benna P'
'Piccoli G C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 78 
_journal_year 2014
_journal_page_first 757
_journal_page_last 774
_publ_section_title
;
 Arsenic-bearing new mineral species from Valletta mine, Maira Valley, Piedmont,
 Italy: I. Grandaite, Sr2Al(AsO4)2(OH), description and crystal structure
;
_database_code_amcsd 0020474
_chemical_compound_source 'Valletta mine, Maira Valley, Piedmont, Italy'
_chemical_formula_sum 'Sr1.469 Ca.452 Ba.079 Al.68 Mg.13 Fe.14 Mn.12 (As1.77 V.23) O9 H'
_cell_length_a 7.5764
_cell_length_b 5.9507
_cell_length_c 8.8050
_cell_angle_alpha 90
_cell_angle_beta 112.551
_cell_angle_gamma 90
_cell_volume 366.619
_exptl_crystal_density_diffrn      4.375
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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
SrA1   0.25931   0.25000   0.73723   0.54800   0.01875
CaA2   0.25931   0.25000   0.73723   0.45200   0.01875
SrA2   0.67546   0.25000   0.58860   0.92100   0.01325
BaA2   0.67546   0.25000   0.58860   0.07900   0.01325
AlM   0.00000   0.00000   0.00000   0.68000   0.01060
MgM   0.00000   0.00000   0.00000   0.13000   0.01060
Fe3+M   0.00000   0.00000   0.00000   0.14000   0.01060
Mn3+M   0.00000   0.00000   0.00000   0.12000   0.01060
AsT1   0.43733   0.25000   0.17111   0.88600   0.01236
VT1   0.43733   0.25000   0.17111   0.11400   0.01236
AsT2   0.03113   0.25000   0.33393   0.88400   0.01032
VT2   0.03113   0.25000   0.33393   0.11600   0.01032
O1   0.02310   0.51440   0.78530   1.00000   0.02030
O2   0.26350   0.25000   0.45010   1.00000   0.02650
O3   0.91090   0.25000   0.45500   1.00000   0.03200
O4   0.50550   0.02230   0.29050   1.00000   0.01970
O5   0.52090   0.25000   0.02070   1.00000   0.03910
O6   0.19230   0.25000   0.06380   1.00000   0.02100
O7   0.83030   0.25000   0.92070   1.00000   0.01370
H7   0.70430   0.25000   0.92300   1.00000   0.02000
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
SrA1 0.01790 0.02060 0.02260 0.00000 0.01310 0.00000
CaA2 0.01790 0.02060 0.02260 0.00000 0.01310 0.00000
SrA2 0.01466 0.01477 0.01246 0.00000 0.00758 0.00000
BaA2 0.01466 0.01477 0.01246 0.00000 0.00758 0.00000
AlM 0.01390 0.00870 0.00900 -0.00040 0.00390 0.00000
MgM 0.01390 0.00870 0.00900 -0.00040 0.00390 0.00000
Fe3+M 0.01390 0.00870 0.00900 -0.00040 0.00390 0.00000
Mn3+M 0.01390 0.00870 0.00900 -0.00040 0.00390 0.00000
AsT1 0.01242 0.01138 0.01137 0.00000 0.00242 0.00000
VT1 0.01242 0.01138 0.01137 0.00000 0.00242 0.00000
AsT2 0.01242 0.01054 0.00925 0.00000 0.00556 0.00000
VT2 0.01242 0.01054 0.00925 0.00000 0.00556 0.00000
O1 0.03300 0.01320 0.01560 0.00250 0.01050 0.00200
O2 0.01520 0.03990 0.02170 0.00000 0.00410 0.00000
O3 0.03340 0.04100 0.03450 0.00000 0.02730 0.00000
O4 0.02260 0.01530 0.01770 0.00170 0.00390 0.00260
O5 0.04130 0.05900 0.02760 0.00000 0.02490 0.00000
O6 0.01490 0.02160 0.02070 0.00000 0.00050 0.00000
O7 0.01210 0.01500 0.01240 0.00000 0.00290 0.00000