data_global
_chemical_name_mineral 'Simferite'
loop_
_publ_author_name
'Yakubovich O V'
'Bairakov V V'
'Simonov M A'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 307 
_journal_year 1989
_journal_page_first 1119
_journal_page_last 1122
_publ_section_title
;
 Crystal structure of simferite Li(Mg,Fe3+,Mn3+)2[PO4]2
;
_database_code_amcsd 0012480
_chemical_formula_sum 'Li.5 (Mg.5 Fe.3 Mn.2) P O4'
_cell_length_a 4.7468
_cell_length_b 10.101
_cell_length_c 5.8992
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 282.851
_exptl_crystal_density_diffrn      3.249
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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
Li   0.00000   0.00000   0.00000   0.50000   0.01520
Mg  -0.02420   0.27780   0.25000   0.50000   0.00975
Fe3+  -0.02420   0.27780   0.25000   0.30000   0.00975
Mn3+  -0.02420   0.27780   0.25000   0.20000   0.00975
P   0.41730   0.09608   0.25000   1.00000   0.00798
O1   0.73570   0.10840   0.25000   1.00000   0.01254
O2   0.18090   0.45200   0.25000   1.00000   0.01317
O3   0.27630   0.16830   0.04620   1.00000   0.01343
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
Li 0.01140 0.01520 0.01900 -0.00507 -0.00380 -0.00887
Mg 0.01026 0.00988 0.00925 -0.00063 0.00000 0.00000
Fe3+ 0.01026 0.00988 0.00925 -0.00063 0.00000 0.00000
Mn3+ 0.01026 0.00988 0.00925 -0.00063 0.00000 0.00000
P 0.00785 0.00785 0.00823 0.00000 0.00000 0.00000
O1 0.00798 0.01634 0.01393 -0.00139 0.00000 0.00000
O2 0.01545 0.00874 0.01583 0.00063 0.00000 0.00000
O3 0.01343 0.01533 0.01203 0.00190 -0.00013 0.00329