data_global
_chemical_name_mineral 'Wohlerite'
loop_
_publ_author_name
'Shibaeva R I'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 146 
_journal_year 1963
_journal_page_first 897
_journal_page_last 900
_publ_section_title
;
 Crystal structure of wohlerite, Ca2Na(Zr,Nb)[Si2O7](OH)2
;
_database_code_amcsd 0012441
_chemical_formula_sum 'Na2 Ca4 (Zr Nb) Si4 O17 F H3'
_cell_length_a 10.80
_cell_length_b 10.26
_cell_length_c 7.26
_cell_angle_alpha 90
_cell_angle_beta 108.95
_cell_angle_gamma 90
_cell_volume 760.866
_exptl_crystal_density_diffrn      3.478
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+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
Na1   0.12800   0.06500   0.68200   1.00000   0.01153
Na2   0.36900   0.92500   0.05500   1.00000   0.01153
Ca1   0.34500   0.30600   0.03100   1.00000   0.01153
Ca2   0.15200   0.69600   0.20000   1.00000   0.01153
Ca3   0.36900   0.93100   0.56300   1.00000   0.01153
Ca4   0.15200   0.69600   0.69000   1.00000   0.01153
Zr1   0.34500   0.30600   0.54800   0.50000   0.01153
Nb1   0.34500   0.30600   0.54800   0.50000   0.01153
Zr2   0.12800   0.06500   0.19300   0.50000   0.01153
Nb2   0.12800   0.06500   0.19300   0.50000   0.01153
Si1   0.06300   0.38400   0.18500   1.00000   0.01153
Si2   0.08300   0.37500   0.63000   1.00000   0.01153
Si3   0.43300   0.61800   0.61500   1.00000   0.01153
Si4   0.43300   0.63900   0.05900   1.00000   0.01153
O1   0.03300   0.37700   0.38600   1.00000   0.01153
O2   0.43300   0.62400   0.84800   1.00000   0.01153
O3   0.00500   0.25200   0.08900   1.00000   0.01153
O4   0.00100   0.25700   0.64500   1.00000   0.01153
O5   0.00500   0.51200   0.08600   1.00000   0.01153
O6   0.00000   0.51200   0.65000   1.00000   0.01153
O7   0.23300   0.38500   0.25000   1.00000   0.01153
O8   0.22700   0.38300   0.69600   1.00000   0.01153
O9   0.46100   0.48000   0.62500   1.00000   0.01153
O10   0.46000   0.48000   0.11700   1.00000   0.01153
O11   0.46900   0.24400   0.39200   1.00000   0.01153
O12   0.45700   0.24000   0.79600   1.00000   0.01153
O13   0.29000   0.66700   0.50000   1.00000   0.01153
O14   0.29000   0.66700   0.04300   1.00000   0.01153
O-H1   0.22500   0.15000   0.97500   1.00000   0.01153
O-H2   0.25000   0.10000   0.46700   1.00000   0.01153
O-H3   0.22300   0.89400   0.72100   1.00000   0.01153
F   0.22900   0.89400   0.24100   1.00000   0.01153