data_global
_chemical_name_mineral 'Whelanite'
loop_
_publ_author_name
'Kampf A R'
'Mills S J'
'Merlino S'
'Pasero M'
'McDonald A M'
'Wray W B'
'Hindman J R'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 2007
_journal_page_last 2015
_publ_section_title
;
 Whelanite, Cu2Ca6[Si6O17(OH)](CO3)(OH)3(H2O)2, an (old) new mineral from
 the Bawana mine, Milford, Utah
 Note: not all atoms could be located
;
_database_code_amcsd 0019727
_chemical_compound_source 'the Bawana mine, Milford, Utah'
_chemical_formula_sum 'Cu.92 Ca3 Si3 O13'
_cell_length_a 5.6551
_cell_length_b 3.683
_cell_length_c 27.1372
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 565.206
_exptl_crystal_density_diffrn      2.767
_symmetry_space_group_name_H-M 'P n 2 n'
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_occupancy
_atom_site_U_iso_or_equiv
Cu   0.00000   0.00000   0.00000   0.92000   0.01610
Ca1   0.50000   0.50400   0.00000   1.00000   0.01660
Ca2   0.64980   0.99900   0.78612   1.00000   0.01210
Si1A   0.65000   0.09700   0.67300   0.50000   0.01000
Si1B   0.65200   0.93200   0.67330   0.50000   0.01000
Si2   0.80150   0.51400   0.59994   0.50000   0.01280
O1   0.37670   0.50100   0.79316   1.00000   0.01240
O2   0.91470   0.49800   0.79607   1.00000   0.01650
O3   0.69830   0.00900   0.03921   1.00000   0.01780
O4   0.39140   0.00700   0.12240   1.00000   0.05100
O5   0.16270   0.66800   0.04400   1.00000   0.03900
O6A   0.66400   0.84300   0.62340   0.50000   0.01500
O6B   0.66800   0.13200   0.61840   0.50000   0.01500
O7   0.64480   0.51100   0.65150   0.50000   0.01300
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
Cu 0.00840 0.02380 0.01600 0.00000 0.00120 0.00000
Ca1 0.01450 0.01610 0.01920 0.00000 -0.00090 0.00000
Ca2 0.01110 0.00850 0.01650 -0.00300 -0.00050 -0.00700
O1 0.01200 0.01400 0.01100 0.00500 0.00200 0.00600
O2 0.01100 0.01500 0.02400 -0.00200 0.00200 0.00500
O3 0.01500 0.02100 0.01800 0.00100 0.00200 0.00400
O4 0.07600 0.05400 0.02400 0.00200 -0.00700 -0.01700
O5 0.02000 0.05800 0.03900 0.00400 -0.00200 0.01700