data_global
_chemical_name_mineral 'Baricite'
loop_
_publ_author_name
'Yakubovich O V'
'Massa W'
'Liferovich R P'
'McCammon C A'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 39 
_journal_year 2001
_journal_page_first 1317
_journal_page_last 1324
_publ_section_title
;
 The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O
;
_database_code_amcsd 0005742
_chemical_formula_sum '(Fe1.3 Mg1.7) P2 O16 H16'
_cell_length_a 10.085
_cell_length_b 13.390
_cell_length_c 4.6713
_cell_angle_alpha 90
_cell_angle_beta 104.96
_cell_angle_gamma 90
_cell_volume 609.423
_exptl_crystal_density_diffrn      2.441
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Fe(1)   0.00000   0.00000   0.50000   0.63000   0.01110
Mg(1)   0.00000   0.00000   0.50000   0.37000   0.01110
Fe(2)   0.50000   0.11050   0.50000   0.33500   0.01090
Mg(2)   0.50000   0.11050   0.50000   0.66500   0.01090
P   0.68507   0.00000   0.11955   1.00000   0.01070
O(1)  -0.39460   0.00000  -0.20840   1.00000   0.01330
O(2)  -0.15820   0.00000   0.13070   1.00000   0.01370
O(3)  -0.65471   0.09621  -0.27430   1.00000   0.01350
OW(4)   0.10049   0.11636   0.30370   1.00000   0.01580
OW(5)  -0.60123   0.22338  -0.78280   1.00000   0.01840
H(1)   0.13400   0.09400   0.15200   1.00000   0.02200
H(2)  -0.55400   0.28000  -0.79400   1.00000   0.03000
H(3)   0.18000   0.12200   0.43900   1.00000   0.03100
H(4)  -0.62300   0.20300  -0.95800   1.00000   0.03400
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
Fe(1) 0.00810 0.01380 0.01030 0.00000 0.00050 0.00000
Mg(1) 0.00810 0.01380 0.01030 0.00000 0.00050 0.00000
Fe(2) 0.00940 0.01220 0.01050 0.00000 0.00180 0.00000
Mg(2) 0.00940 0.01220 0.01050 0.00000 0.00180 0.00000
P 0.00840 0.01300 0.01010 0.00000 0.00140 0.00000
O(1) 0.01070 0.01580 0.01250 0.00000 0.00120 0.00000
O(2) 0.00970 0.01770 0.01310 0.00000 0.00200 0.00000
O(3) 0.01260 0.01410 0.01320 0.00080 0.00250 0.00120
OW(4) 0.01270 0.01880 0.01520 0.00010 0.00210 -0.00030
OW(5) 0.02110 0.01710 0.01700 0.00080 0.00490 0.00030