data_global
_chemical_name_mineral 'Sampleite'
loop_
_publ_author_name
'Giester G'
'Kolitsch U'
'Leverett P'
'Turner P'
'Williams P A'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 19 
_journal_year 2007
_journal_page_first 75
_journal_page_last 93
_publ_section_title
;
 The crystal structures of lavendulan, sampleite, and a new polymorph of sampleite
;
_database_code_amcsd 0007196
_chemical_compound_source 'Northparkes mine, Goonumbla, New South Wales, Australia'
_chemical_formula_sum 'Na Ca Cu5 P4 O21 Cl H10'
_cell_length_a 9.676
_cell_length_b 19.284
_cell_length_c 9.766
_cell_angle_alpha 90
_cell_angle_beta 90.07
_cell_angle_gamma 90
_cell_volume 1822.256
_exptl_crystal_density_diffrn      3.230
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na   0.28650   0.10320   0.63980   0.01120
Ca   0.76999   0.09306   0.14427   0.00430
Cu1   0.04881   0.21185   0.14075   0.00320
Cu2   0.51567   0.22076   0.14043   0.00330
Cu3   0.28372   0.21763   0.36863   0.00290
Cu4   0.28443   0.21228  -0.08722   0.00350
Cu5   0.78575   0.09295   0.64142   0.00330
P1  -0.01090   0.15821   0.43260   0.00290
P2  -0.00860   0.15469   0.85030   0.00250
P3   0.57860   0.16499   0.43280   0.00260
P4   0.57860   0.16071   0.84730   0.00230
O1  -0.06880   0.09280   0.50090   0.00400
O2  -0.04880   0.15780   0.27680   0.00360
O3   0.14570   0.16010   0.45920   0.01050
O4  -0.07530   0.22550   0.49610   0.00590
O5  -0.06910   0.08900   0.78270   0.00570
O6   0.14660   0.15600   0.82220   0.00560
O7  -0.04600   0.15470   1.00410   0.00410
O8  -0.07510   0.22200   0.78290   0.00280
O9   0.64770   0.10180   0.49680   0.00770
O10   0.42170   0.16380   0.46200   0.00680
O11   0.61330   0.16730   0.27660   0.00500
O12   0.63650   0.23320   0.49740   0.00310
O13   0.64730   0.09670   0.78550   0.00640
O14   0.42330   0.15850   0.81930   0.00610
O15   0.63720   0.22930   0.78010   0.00490
O16   0.61370   0.16480   1.00370   0.00370
Cl   0.29110   0.13745   0.14250   0.00530
Wat1   0.85090   0.00090   0.29840   0.00770
Wat2   0.23940   0.02360   0.38250   0.01750
Wat3   0.45790   0.01690   0.61210   0.03400
Wat4   0.83900   0.00430  -0.00630   0.01130
Wat5   0.55760   0.02420   0.13370   0.03540