data_global
_chemical_name_mineral 'Wollastonite'
loop_
_publ_author_name
'Ohashi Y'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 274
_journal_page_last 288
_publ_section_title
;
 The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
 wollastonite, and the pectolite-schizolite-serandite series
 sample Fe-WO, from Scawt Hill, Antrim County, Ireland
;
_database_code_amcsd 0000622
_chemical_formula_sum '(Ca.957 Fe.043) Si O3'
_cell_length_a 10.104
_cell_length_b 11.054
_cell_length_c 7.305
_cell_angle_alpha 99.53
_cell_angle_beta 100.56
_cell_angle_gamma 83.44
_cell_volume 788.037
_exptl_crystal_density_diffrn      2.955
_symmetry_space_group_name_H-M 'C -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-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
Ca1   0.02120   0.78000   0.07720   0.97000   0.00899
Fe1   0.02120   0.78000   0.07720   0.03000   0.00899
Ca2   0.01800   0.78030   0.57120   0.97000   0.00925
Fe2   0.01800   0.78030   0.57120   0.03000   0.00925
Ca3   0.01370   0.48890   0.25040   0.93000   0.00849
Fe3   0.01370   0.48890   0.25040   0.07000   0.00849
Si1   0.22650   0.95850   0.88760   1.00000   0.00671
Si2   0.22660   0.95760   0.45400   1.00000   0.00684
Si3   0.22600   0.17110   0.22370   1.00000   0.00659
Oa1   0.11640   0.57860   0.03810   1.00000   0.01267
Oa2   0.11680   0.58070   0.56120   1.00000   0.01241
Oa3   0.11490   0.31420   0.73050   1.00000   0.01026
Ob1   0.12480   0.85770   0.87500   1.00000   0.01330
Ob2   0.12390   0.85670   0.36570   1.00000   0.01431
Ob3   0.11470   0.28740   0.22710   1.00000   0.00849
Oc1   0.22010   0.99550   0.67800   1.00000   0.01634
Oc2   0.18110   0.08870   0.37030   1.00000   0.01077
Oc3   0.18230   0.09120   0.01190   1.00000   0.01064