data_global
_chemical_name_mineral 'Walentaite'
loop_
_publ_author_name
'Grey I E'
'Mumme W G'
'Hochleitner R'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 31 
_journal_year 2019
_journal_page_first 111
_journal_page_last 116
_publ_section_title
;
 Trimeric As3+3O6 clusters in walentaite: crystal structure and revised formula
;
_database_code_amcsd 0020839
_chemical_compound_source 'White Elephant mine, Pringle, South Dakota, USA'
_chemical_formula_sum 'Fe3 P1.684 As2.86 Mn.652 Ca.708 O19.928'
_cell_length_a 26.188
_cell_length_b 7.3600
_cell_length_c 10.367
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1998.174
_exptl_crystal_density_diffrn      2.716
_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   0.02400
Fe2   0.32440   0.50000   0.50000   1.00000   0.02400
P1   0.37420   0.25000   0.28090   0.84200   0.02800
As1   0.37420   0.25000   0.28090   0.15800   0.02800
As2   0.21210   0.02740   0.51060   0.39600   0.03000
As3   0.26980   0.30250   0.69250   0.24000   0.02600
Mn1   0.50000   0.75000   0.29470   0.65200   0.05900
Ca1   0.50000   0.75000   0.16810   0.25600   0.03300
Ca2   0.18510   0.00000   0.50000   0.22600   0.04500
O1   0.42060   0.25000   0.19120   1.00000   0.04300
O2   0.32370   0.25000   0.19930   1.00000   0.04200
O3   0.37480   0.42380   0.37030   1.00000   0.03300
O4A   0.26560   0.53800   0.62800   0.36000   0.02500
O4B   0.25950   0.57100   0.60800   0.64000   0.02500
O5   0.32070   0.25000   0.57710   1.00000   0.02800
O6   0.21110   0.25000   0.59380   0.52000   0.03500
OW1A   0.57160   0.75000   0.31930   0.44000   0.04000
OW1B   0.58580   0.75000   0.25770   0.40000   0.04500
OW2A   0.50000   0.45600   0.27510   0.56000   0.04900
OW2B   0.50000   0.51600   0.18800   0.33400   0.07200
OW3   0.52200   0.75000   0.48300   0.09000   0.09900
OW4   0.00000   0.25000   0.58700   0.24000   0.06200
OW5   0.43870   0.55000   0.02800   0.25000   0.08400
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 0.03300 0.02100 0.01800 0.00000 -0.00100 0.00000
Fe2 0.03200 0.01800 0.02400 0.00000 0.00000 0.00000
P1 0.03000 0.02600 0.02700 0.00000 0.00400 0.00000
As2 0.03400 0.02900 0.02700 0.00300 0.00100 -0.00100
As3 0.03500 0.01900 0.02500 0.00200 0.00400 0.00200
Mn1 0.07600 0.03500 0.06800 0.00000 0.00000 0.00000
O1 0.04200 0.04900 0.03800 0.00000 0.00800 0.00000
O2 0.03300 0.06200 0.03100 0.00000 0.00400 0.00000
O3 0.03700 0.02300 0.03900 -0.00100 0.00800 0.00200
O4A 0.02900 0.02200 0.02400 0.00300 -0.00100 -0.00300
O4B 0.02900 0.02200 0.02400 0.00300 -0.00100 -0.00300
O5 0.03900 0.01900 0.02600 0.00000 0.00100 0.00000
O6 0.03500 0.02200 0.05000 0.00000 0.01200 0.00000