data_global
_chemical_name_mineral 'Julgoldite-(Fe3+)'
loop_
_publ_author_name
'Allmann R'
'Donnay G'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 39 
_journal_year 1973
_journal_page_first 271
_journal_page_last 281
_publ_section_title
;
 The crystal structure of julgoldite
;
_database_code_amcsd 0014461
_chemical_compound_source 'Langban, Sweden'
_chemical_formula_sum 'Ca2 Fe3 Si3 O14 H2'
_cell_length_a 8.922
_cell_length_b 6.081
_cell_length_c 19.432
_cell_angle_alpha 90
_cell_angle_beta 97.60
_cell_angle_gamma 90
_cell_volume 1045.016
_exptl_crystal_density_diffrn      3.546
_symmetry_space_group_name_H-M 'A 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.25540   0.50000   0.33970   1.00000
Ca2   0.19630   0.50000   0.15630   1.00000
Fe1   0.50000   0.25000   0.25000   1.00000
Fe2   0.25430   0.24650   0.49550   1.00000
Si1   0.05060   0.00000   0.09360   1.00000
Si2   0.16230   0.00000   0.24780   1.00000
Si3   0.46500   0.00000   0.40130   1.00000
O1   0.13530   0.22140   0.07550   1.00000
O2   0.25820   0.22920   0.24730   1.00000
O3   0.36740   0.21920   0.41350   1.00000
O4   0.12830   0.50000   0.44280   1.00000
O5   0.12340   0.00000   0.45560   0.50000
O-H5   0.12340   0.00000   0.45560   0.50000
O6   0.37170   0.50000   0.04530   1.00000
O7   0.37570   0.00000   0.03220   0.50000
O-H7   0.37570   0.00000   0.03220   0.50000
O8   0.03150   0.00000   0.17800   1.00000
O9   0.47280   0.50000   0.17460   1.00000
O10   0.06150   0.00000   0.31280   0.50000
O-H10   0.06150   0.00000   0.31280   0.50000
O11   0.49740   0.00000   0.18350   0.50000
O-H11   0.49740   0.00000   0.18350   0.50000
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
Ca1 0.00808 0.00809 0.00376 0.00000 0.00095 0.00000
Ca2 0.01656 0.00836 0.00545 0.00000 0.00000 0.00000
Fe1 0.01355 0.00937 0.00658 0.00035 0.00147 0.00059
Fe2 0.01010 0.00796 0.00432 0.00049 0.00121 0.00047
Si1 0.00582 0.00620 0.00188 0.00000 -0.00069 0.00000
Si2 0.00836 0.00493 0.00226 0.00000 -0.00069 0.00000
Si3 0.00618 0.00620 0.00169 0.00000 0.00086 0.00000
O1 0.01442 0.00836 0.00583 -0.00240 0.00095 -0.00202
O2 0.01252 0.00734 0.00507 0.00074 -0.00060 -0.00136
O3 0.01494 0.01062 0.00639 0.00202 0.00311 0.00172
O4 0.00808 0.00671 0.00376 0.00000 0.00095 0.00000
O5 0.01569 0.01317 0.00808 0.00000 0.00035 0.00000
O-H5 0.01569 0.01317 0.00808 0.00000 0.00035 0.00000
O6 0.01189 0.00480 0.00338 0.00000 0.00060 0.00000
O7 0.01593 0.01025 0.01316 0.00000 0.00302 0.00000
O-H7 0.01593 0.01025 0.01316 0.00000 0.00302 0.00000
O8 0.01212 0.01354 0.00357 0.00000 -0.00069 0.00000
O9 0.01010 0.00924 0.00357 0.00000 0.00173 0.00000
O10 0.01668 0.01519 0.00883 0.00000 0.00250 0.00000
O-H10 0.01668 0.01519 0.00883 0.00000 0.00250 0.00000
O11 0.01569 0.01102 0.00695 0.00000 0.00285 0.00000
O-H11 0.01569 0.01102 0.00695 0.00000 0.00285 0.00000