data_1000338
_chemical_name_systematic          'Disodium tribarium tetrachromium fluoride'
_chemical_formula_structural       'Na2 Ba3 Cr4 F20'
_chemical_formula_sum              'Ba3 Cr4 F20 Na2'
_publ_section_title                'Structure of Na~2~ Ba~3~ Cr~4~ F~20~'
loop_
_publ_author_name
  'Abjean, P'
  'Leblanc, M'
  'De, Pape R'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    41
_journal_year                      1985
_journal_page_first                1696
_journal_page_last                 1698
_cell_length_a                     7.262(4)
_cell_length_b                     20.668(8)
_cell_length_c                     5.431(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90.76(1)
_cell_angle_gamma                  90
_cell_volume                       815.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.26
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Ba2+   2.000
  Cr3+   3.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Na1   Na1+   4 e 0.7736(5) 0.4094(2) -0.0139(6) 1.  0 d
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   4 e 0.4947(1) 0.2769(1) -0.4763(1) 1.  0 d
  Cr1   Cr3+   4 e 0.4675(2) 0.1386(1) -0.0270(2) 1.  0 d
  Cr2   Cr3+   4 e 0.2879(2) 0.3965(1) -0.0192(2) 1.  0 d
  F1    F1-    4 e 0.2957(6) 0.1791(2) -0.2407(8) 1.  0 d
  F2    F1-    4 e 0.3072(6) 0.0677(2) 0.0009(9) 1.  0 d
  F3    F1-    4 e 0.2730(6) 0.3065(2) -0.0498(9) 1.  0 d
  F4    F1-    4 e 0.1447(6) 0.4066(2) -0.3199(8) 1.  0 d
  F5    F1-    4 e 0.3116(6) 0.4870(2) -0.0014(9) 1.  0 d
  F6    F1-    4 e 0.4998(6) 0.3929(2) -0.2168(8) 1.  0 d
  F7    F1-    4 e 0.6260(6) 0.2103(2) -0.0621(9) 1.  0 d
  F8    F1-    4 e 0.5674(6) 0.0991(2) -0.3246(8) 1.  0 d
  F9    F1-    4 e 0.8566(6) 0.3220(2) -0.2550(8) 1.  0 d
  F10   F1-    4 e 0.9351(6) 0.1112(2) -0.2352(8) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Na1   0.0239(18) 0.0046(14) -0.0095(15) 0.0183(17) 0.0008(14) 0.0285(21)
  Ba1   0.0150(4) -0.0038(3) 0.0009(3) 0.0115(3) -0.0001(3) 0.0162(4)
  Ba2   0.0082(2) 0.0005(2) 0.0018(2) 0.0108(2) 0.0004(2) 0.0151(3)
  Cr1   0.0053(6) -0.0005(5) 0.0007(5) 0.0117(6) .0000(5) 0.0086(7)
  Cr2   0.0072(6) -0.0008(5) 0.0014(5) 0.0086(6) .0000(5) 0.0088(7)
  F1    0.0099(24) -0.0006(18) 0.0003(19) 0.0180(23) 0.0006(19) 0.0181(28)
  F2    0.0134(23) -0.0050(19) 0.0043(21) 0.0144(23) -0.0011(20) 0.0345(32)
  F3    0.0217(26) 0.0007(20) 0.006(2) 0.0129(23) -0.0012(20) 0.0234(29)
  F4    0.0196(25) -0.0021(20) -0.0061(20) 0.0212(24) 0.0004(19) 0.0166(27)
  F5    0.0190(24) 0.0013(19) 0.0013(21) 0.0120(24) 0.0007(19) 0.0298(31)
  F6    0.0058(21) -0.0033(17) 0.0023(18) 0.0178(22) 0.0006(18) 0.0186(27)
  F7    0.0111(23) -0.0048(18) -0.0021(19) 0.0185(23) 0.0029(20) 0.0235(28)
  F8    0.0076(21) -0.0026(18) 0.0047(18) 0.0235(25) -0.0033(19) 0.0144(27)
  F9    0.0169(25) 0.0011(19) 0.0059(19) 0.0182(23) 0.0043(19) 0.0133(27)
  F10   0.0144(23) -0.0016(19) -0.0057(19) 0.0221(25) 0.0011(19) 0.0131(27)
_refine_ls_R_factor_all            0.027