data_global
_chemical_name_mineral 'Turkestanite'
loop_
_publ_author_name
'Kabalov Yu K'
'Sokolova E V'
'Pautov L A'
'Schneider J'
_journal_name_full 'Crystallography Reports'
_journal_volume 43 
_journal_year 1998
_journal_page_first 584
_journal_page_last 588
_publ_section_title
;
 Crystal structure of a new mineral turkestanite: a calcium analogue of steacyite
 Note: calculated Biso's disagree with reported values
 Note: z(O3) adjusted to match reported bond lengths
;
_database_code_amcsd 0012357
_chemical_compound_source 'Dzhelisu massif, Alayskiy range, Tien Shan, Kyrgyzstan'
_chemical_formula_sum 'Th Ca1.4 Na.5 K.53 Si8 O20'
_cell_length_a 7.5792
_cell_length_b 7.5792
_cell_length_c 14.7042
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 844.672
_exptl_crystal_density_diffrn      3.401
_symmetry_space_group_name_H-M 'P 4/m c c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,1/2+z'
  'y,x,1/2-z'
  'y,-x,-z'
  '-y,x,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '-x,y,1/2+z'
  'x,-y,1/2-z'
  '-x,-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
ThA   0.00000   0.00000   0.25000   1.00000   0.01077
CaB   0.00000   0.50000   0.25000   0.70000   0.00887
NaB   0.00000   0.50000   0.25000   0.25000   0.00887
KC   0.00000   0.00000   0.00000   0.53000   0.02280
Si   0.25970   0.33580   0.10730   1.00000   0.03546
O1   0.22900   0.31000   0.00000   1.00000   0.04179
O2   0.45400   0.26100   0.13370   1.00000   0.03293
O3   0.11100   0.25800   0.15740   1.00000   0.03293
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
ThA 0.01019 0.01019 0.03067 0.00000 0.00000 0.00000
CaB 0.00815 0.00815 0.02081 0.00000 0.00000 0.00000
NaB 0.00815 0.00815 0.02081 0.00000 0.00000 0.00000
KC 0.07566 0.07566 0.02191 0.00000 0.00000 0.00000
Si 0.02328 0.02037 0.06463 -0.00291 0.00000 0.00226