data_global
_chemical_name_mineral 'Phosphovanadylite-Ca'
loop_
_publ_author_name
'Kampf A R'
'Nash B P'
'Loomis T A'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 439
_journal_page_last 443
_publ_section_title
;
 Phosphovanadylite-Ca, Ca[V44+P2O8(OH)8]*12H2O, the Ca analogue of phosphovanadylite-Ba
;
_database_code_amcsd 0019780
_chemical_compound_source 'South Rasmussen phosphate mine, Soda Springs, Caribou County, Idaho, USA'
_chemical_formula_sum '(V5.22 Al.78) P3 O45.32 Ca1.5 H54.64'
_cell_length_a 15.441
_cell_length_b 15.441
_cell_length_c 15.441
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3681.512
_exptl_crystal_density_diffrn      2.201
_symmetry_space_group_name_H-M 'I -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  'z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  'x,z,y'
  '1/2+x,1/2+z,1/2+y'
  'z,y,x'
  '1/2+z,1/2+y,1/2+x'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  '-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  '-x,-z,y'
  '1/2-x,1/2-z,1/2+y'
  '-z,-y,x'
  '1/2-z,1/2-y,1/2+x'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
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
V   0.42846   0.42846   0.08140   0.87000   0.04260
Al   0.42846   0.42846   0.08140   0.13000   0.04260
P   0.25000   0.50000   0.00000   1.00000   0.04900
O1   0.43570   0.30590   0.05150   1.00000   0.04200
O-H2   0.42140   0.42140   0.18660   1.00000   0.05000
O-H3   0.55610  -0.55610   0.06640   1.00000   0.04300
Ca   0.65900  -0.65900   0.16050   0.25000   0.27200
Wat1   0.65900  -0.65900   0.16050   0.61000   0.27200
Wat2   0.29380   0.29380   0.29380   1.00000   0.19400
Wat3   0.33610   0.45200   0.33610   0.56000   0.13000
Wat4   0.24510   0.49000   0.24510   1.00000   0.22100
Wat5   0.34500   0.54200  -0.54200   0.67000   0.43000
Wat6   0.30900   0.69100  -0.69100   0.54000   0.44000
Wat7   0.29500   0.59600  -0.59600   0.20000   0.15000
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
V 0.04100 0.04100 0.04600 0.00700 -0.00050 -0.00050
Al 0.04100 0.04100 0.04600 0.00700 -0.00050 -0.00050
P 0.05100 0.04800 0.04800 0.00000 0.00000 0.00000
O1 0.03500 0.03800 0.05300 -0.00100 0.01600 -0.00300
O-H2 0.04600 0.04600 0.05900 -0.00700 -0.00800 -0.00800
O-H3 0.04400 0.04400 0.04100 0.00500 0.00500 -0.00500
Ca 0.25500 0.25500 0.31000 0.01000 -0.12800 0.12800
Wat1 0.25500 0.25500 0.31000 0.01000 -0.12800 0.12800
Wat2 0.19400 0.19400 0.19400 0.05000 0.05000 0.05000
Wat3 0.11000 0.19000 0.11000 -0.02000 0.06000 -0.02000
Wat4 0.13400 0.40000 0.13400 0.00900 0.00100 0.00900
Wat5 0.15000 0.56000 0.56000 -0.11000 0.11000 0.13000
Wat6 0.44000 0.44000 0.44000 0.21000 -0.21000 0.21000