data_global
_chemical_name_mineral 'Hastingsite'
loop_
_publ_author_name
'Makino K'
'Tomita K'
'Suwa K'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 57 
_journal_year 1993
_journal_page_first 677
_journal_page_last 685
_publ_section_title
;
 Effect of chlorine on the crystal structure of a chlorine-rich hastingsite
;
_database_code_amcsd 0014502
_chemical_compound_source 'West Ongul, East Antarctica'
_chemical_formula_sum 'K.685 Na.255 Ca1.992 (Fe3.771 Mg1.229) Al2.4 Si5.6 O23.1 Cl.9 H1.1'
_cell_length_a 9.962
_cell_length_b 18.283
_cell_length_c 5.372
_cell_angle_alpha 90
_cell_angle_beta 104.87
_cell_angle_gamma 90
_cell_volume 945.664
_exptl_crystal_density_diffrn      3.433
_symmetry_space_group_name_H-M 'C 1 2/m 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'
  '-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
KA   0.50000   0.00000   0.00000   0.68500   0.05509
NaA   0.50000   0.00000   0.00000   0.24700   0.05509
Ca4   0.00000   0.28100   0.50000   0.99600   0.01153
Na4   0.00000   0.28100   0.50000   0.00400   0.01153
Fe1   0.00000   0.09450   0.50000   0.81900   0.01102
Mg1   0.00000   0.09450   0.50000   0.18100   0.01102
Mg2   0.00000   0.17890   0.00000   0.40500   0.00760
Fe2   0.00000   0.17890   0.00000   0.59500   0.00760
Fe3   0.00000   0.00000   0.00000   0.94300   0.01039
Mg3   0.00000   0.00000   0.00000   0.05700   0.01039
AlT1   0.27810   0.08590   0.30130   0.60000   0.00659
SiT1   0.27810   0.08590   0.30130   0.40000   0.00659
SiT2   0.29130   0.17320   0.81160   1.00000   0.00722
O1   0.10400   0.09120   0.21420   1.00000   0.01001
O2   0.12160   0.17770   0.73500   1.00000   0.01039
O-H3A   0.11530   0.00000   0.70640   0.55000   0.00925
Cl3B   0.16390   0.00000   0.73680   0.45000   0.00861
O4   0.36920   0.24970   0.79510   1.00000   0.01089
O5   0.34760   0.13650   0.10080   1.00000   0.01153
O6   0.34270   0.12240   0.59830   1.00000   0.01216
O7   0.33330   0.00000   0.29900   1.00000   0.01608
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
KA 0.06073 0.04267 0.08701 0.00000 0.06468 0.00000
NaA 0.06073 0.04267 0.08701 0.00000 0.06468 0.00000
Ca4 0.01254 0.00948 0.01485 0.00000 0.00778 0.00000
Na4 0.01254 0.00948 0.01485 0.00000 0.00778 0.00000
Fe1 0.00996 0.01473 0.00930 0.00000 0.00393 0.00000
Mg1 0.00996 0.01473 0.00930 0.00000 0.00393 0.00000
Mg2 0.00709 0.00745 0.00854 0.00000 0.00256 0.00000
Fe2 0.00709 0.00745 0.00854 0.00000 0.00256 0.00000
Fe3 0.01066 0.00762 0.01202 0.00000 0.00144 0.00000
Mg3 0.01066 0.00762 0.01202 0.00000 0.00144 0.00000
AlT1 0.00549 0.00660 0.00755 -0.00054 0.00160 -0.00005
SiT1 0.00549 0.00660 0.00755 -0.00054 0.00160 -0.00005
SiT2 0.00625 0.00745 0.00829 -0.00027 0.00258 0.00019
O1 0.00761 0.01287 0.00974 -0.00080 0.00263 -0.00053
O2 0.00667 0.01355 0.01076 0.00062 0.00192 0.00000
O-H3A 0.01076 0.00881 0.00814 0.00000 0.00210 0.00000
Cl3B 0.00564 0.01016 0.01001 0.00000 0.00175 0.00000
O4 0.01160 0.00914 0.01327 -0.00143 0.00582 -0.00058
O5 0.00798 0.01270 0.01317 0.00027 0.00144 0.00375
O6 0.00874 0.01236 0.01601 0.00089 0.00393 0.00000
O7 0.01127 0.01693 0.02202 0.00000 0.00770 0.00000