data_global
_chemical_name_mineral 'Merrillite'
loop_
_publ_author_name
'Xie X'
'Yang H'
'Gu X'
'Downs R T'
_journal_name_full 'American Mineralogist'
_journal_volume 100 
_journal_year 2015
_journal_page_first 2753
_journal_page_last 2756
_publ_section_title
;
 Chemical composition and crystal structure of merrillite from the Suizhou meteorite
;
_database_code_amcsd 0020386
_chemical_compound_source 'Suizhou meteorite'
_chemical_formula_sum 'Ca9 Na.98 (Mg.952 Fe.048) P7 O28'
_cell_length_a 10.3444
_cell_length_b 10.3444
_cell_length_c 37.0182
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3430.493
_exptl_crystal_density_diffrn      3.119
_symmetry_space_group_name_H-M 'R 3 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,1/2+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '-y,-x,1/2+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3-y,2/3-x,1/6+z'
  '-x+y,y,1/2+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.26876   0.14531   0.67512   1.00000
Ca2   0.27190   0.14172   0.56756   1.00000
Ca3   0.38354   0.17613   0.76894   1.00000
Na   0.00000   0.00000   0.81343   0.98000
Mg   0.00000   0.00000  -0.00066   0.95200
Fe   0.00000   0.00000  -0.00066   0.04800
P1   0.00000   0.00000   0.73382   1.00000
P2   0.31245   0.13793   0.86509   1.00000
P3   0.34393   0.15077   0.96893   1.00000
O1   0.00000   0.00000   0.69277   1.00000
O2  -0.00400   0.13840   0.74754   1.00000
O3   0.25760   0.08030   0.82653   1.00000
O4   0.24210   0.22730   0.87922   1.00000
O5   0.27670  -0.00080   0.88802   1.00000
O6   0.48500   0.23920   0.86724   1.00000
O7   0.37840   0.18090   0.00923   1.00000
O8   0.39690   0.04270   0.95653   1.00000
O9   0.42080   0.29970   0.94880   1.00000
O10   0.17410   0.07670   0.96191   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
Ca1 0.01570 0.01370 0.01300 0.00820 -0.00120 -0.00260
Ca2 0.01270 0.01330 0.01070 0.00690 -0.00020 -0.00090
Ca3 0.01310 0.01260 0.01030 0.00590 -0.00130 -0.00020
Na 0.02670 0.02670 0.03000 0.01340 0.00000 0.00000
Mg 0.01130 0.01130 0.01000 0.00560 0.00000 0.00000
Fe 0.01130 0.01130 0.01000 0.00560 0.00000 0.00000
P1 0.01100 0.01100 0.01200 0.00548 0.00000 0.00000
P2 0.01070 0.01150 0.01030 0.00550 0.00000 0.00070
P3 0.01040 0.01100 0.00960 0.00510 0.00020 0.00060
O1 0.01480 0.01480 0.01200 0.00740 0.00000 0.00000
O2 0.01650 0.01370 0.02230 0.00950 0.00450 -0.00170
O3 0.01650 0.01710 0.01110 0.00670 0.00050 -0.00060
O4 0.01860 0.02020 0.01420 0.01250 0.00380 0.00280
O5 0.01320 0.01190 0.01110 0.00520 0.00090 0.00170
O6 0.01170 0.01180 0.01260 0.00510 0.00080 0.00080
O7 0.01230 0.01570 0.00920 0.00630 -0.00220 -0.00070
O8 0.01620 0.01820 0.01340 0.01020 -0.00050 -0.00260
O9 0.01750 0.01430 0.01330 0.00470 0.00030 0.00260
O10 0.01010 0.01420 0.01040 0.00530 -0.00160 -0.00060