data_global
_chemical_name_mineral 'Nastrophite'
loop_
_publ_author_name
'Baturin S V'
'Malinovskii Y A'
'Belov N V'
_journal_name_full 'Soviet Physics Doklady'
_journal_volume 26 
_journal_year 1981
_journal_page_first 1023
_journal_page_last 1026
_publ_section_title
;
 The crystal structure of nastrophite Na(Sr,Ba)[PO4]*9H2O
;
_database_code_amcsd 0015610
_chemical_formula_sum 'Na (Sr.94 Ba.03 Ca.03) P O13.001 H18'
_cell_length_a 10.559
_cell_length_b 10.559
_cell_length_c 10.559
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1177.249
_exptl_crystal_density_diffrn      2.075
_symmetry_space_group_name_H-M 'P 21 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+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
Na   0.67650   0.67650   0.67650   1.00000   0.03166
Sr   0.05330   0.05330   0.05330   0.94000   0.01900
Ba   0.05330   0.05330   0.05330   0.03000   0.01900
Ca   0.05330   0.05330   0.05330   0.03000   0.01900
P   0.42430   0.42430   0.42430   1.00000   0.01773
O4   0.34020   0.34020   0.34020   0.44000   0.04179
O5   0.55440   0.44720   0.35950   0.44000   0.03040
O6   0.55730   0.37800   0.47680   0.27000   0.03040
O7   0.51890   0.31420   0.39820   0.25000   0.03040
O8   0.38500   0.41000   0.56000   0.04000 ?
O9   0.31000   0.39000   0.34000   0.18700 ?
Ow1   0.39910   0.08350   0.34640   1.00000   0.03420
Ow2   0.28920   0.13320   0.04660   1.00000   0.03166
Ow3   0.59940   0.29100   0.14990   1.00000   0.03293
H1   0.39000   0.18000   0.38000   1.00000 ?
H2   0.43000   0.09000   0.28000   1.00000 ?
H3   0.34000   0.09000   0.08000   1.00000 ?
H4   0.33000   0.23000   0.06000   1.00000 ?
H5   0.57000   0.21000   0.14000   1.00000 ?
H6   0.54000   0.33000   0.22000   1.00000 ?
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
Na 0.03050 0.03050 0.03050 -0.00452 -0.00452 -0.00452
Sr 0.01864 0.01864 0.01864 0.00000 0.00000 0.00000
Ba 0.01864 0.01864 0.01864 0.00000 0.00000 0.00000
Ca 0.01864 0.01864 0.01864 0.00000 0.00000 0.00000
P 0.01807 0.01807 0.01807 -0.00395 -0.00395 -0.00395
Ow1 0.04010 0.03276 0.02881 -0.00226 -0.00452 -0.00508
Ow2 0.02429 0.04293 0.03445 -0.00621 -0.00226 0.00621
Ow3 0.03502 0.03107 0.03050 0.00734 0.00847 0.00791