data_global
_chemical_name_mineral 'Alcantarillaite'
loop_
_publ_author_name
'Grey I E'
'Hochleitner R'
'Rewitzer C'
'Riboldi-Tunnicliffe A'
'Kampf A R'
'MacRae C M'
'Mumme W G'
'Kaliwoda M'
'Friis H'
'Martin C U'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 84 
_journal_year 2020
_journal_page_first 412
_journal_page_last 419
_publ_section_title
;
 The walentaite group and the description of a new member, alcantarillaite,
 from the Alcantarilla mine, Belalcazar, Cordoba, Andalusia, Spain
;
_database_code_amcsd 0020949
_chemical_compound_source 'Alcantarilla mine, Cordoba, Andalusia, Spain'
_chemical_formula_sum 'Fe3.066 W.448 As3.44 P.48 O19.356 Ca.68 H8.352'
_cell_length_a 24.038
_cell_length_b 7.444
_cell_length_c 10.387
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1858.638
_exptl_crystal_density_diffrn      3.115
_symmetry_space_group_name_H-M 'I m m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2-x,+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  'x,1/2+y,-z'
  '1/2+x,+y,1/2-z'
  '-x,1/2-y,z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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
Fe1   0.25000   0.25000   0.25000   1.00000   0.05930
Fe2   0.33390   0.50000   0.50000   0.77500   0.06000
W2   0.31550   0.51900   0.49500   0.11200   0.06000
As1   0.38593   0.25000   0.28000   0.76000   0.06260
P1   0.38593   0.25000   0.28000   0.24000   0.06260
O1   0.44190   0.25000   0.18720   1.00000   0.09500
O2   0.32790   0.25000   0.19390   1.00000   0.07000
O3   0.38560   0.43150   0.37270   1.00000   0.07300
O4a   0.27620   0.55900   0.62170   0.50000   0.05200
O4b   0.25560   0.56200   0.61860   0.50000   0.05200
O5   0.32740   0.25000   0.57190   1.00000   0.06300
As2   0.21230   0.02610   0.51310   0.26400   0.05900
As3   0.27160   0.30760   0.69200   0.21600   0.06700
Ca   0.17590   0.00000   0.50000   0.34000   0.08400
Fe3   0.50000   0.36080   0.10820   0.25800   0.06300
O6   0.20560   0.25000   0.60630   0.59000   0.06110
Wat1   0.50000   0.55400   0.26100   0.25800   0.06300
Wat2   0.55810   0.50000   0.00000   0.52000   0.06300
Wat3   0.08600   0.25000   0.69700   0.36000   0.13900
Wat4   0.05900   0.25000   0.89100   0.36000   0.13900
Wat5   0.00000   0.08800   0.01400   0.15000   0.13900
Wat6   0.06055   0.25000   0.75991   0.44000   0.13900
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
Fe1 0.08900 0.03600 0.05300 0.00000 0.00410 0.00000
Fe2 0.08800 0.03500 0.05700 0.00000 0.00000 -0.00170
W2 0.08800 0.03500 0.05700 0.00000 0.00000 -0.00170
As1 0.09100 0.04130 0.05500 0.00000 0.00260 0.00000
P1 0.09100 0.04130 0.05500 0.00000 0.00260 0.00000
O1 0.09200 0.09100 0.10100 0.00000 0.03000 0.00000
O2 0.07700 0.06600 0.06700 0.00000 0.00100 0.00000
O3 0.12100 0.04300 0.05500 -0.00400 0.00200 -0.00200
O5 0.06200 0.04400 0.08200 0.00000 0.00400 0.00000