data_global
_chemical_name_mineral 'Beusite'
loop_
_publ_author_name
'Steele I M'
'Olsen E'
'Pluth J J'
'Davis A M'
_journal_name_full 'American Mineralogist'
_journal_volume 76 
_journal_year 1991
_journal_page_first 1985
_journal_page_last 1989
_publ_section_title
;
 Occurrence and crystal structure of Ca-free beusite in the El Sampal IIIA iron
 meteorite
;
_database_code_amcsd 0001437
_chemical_formula_sum 'P2 (Mn1.5 Fe1.5) O8'
_cell_length_a 8.757
_cell_length_b 11.381
_cell_length_c 6.136
_cell_angle_alpha 90
_cell_angle_beta 99.09
_cell_angle_gamma 90
_cell_volume 603.855
_exptl_crystal_density_diffrn      3.917
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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
P1   0.09110   0.13720   0.39320   1.00000
P2   0.60650   0.08780   0.80700   1.00000
Mn1   0.94570   0.11650   0.84410   0.50000
Fe1   0.94570   0.11650   0.84410   0.50000
Mn2   0.72180   0.07990   0.32970   0.50000
Fe2   0.72180   0.07990   0.32970   0.50000
Mn3   0.36390   0.19180   0.12600   0.50000
Fe3   0.36390   0.19180   0.12600   0.50000
O1   0.07600   0.06750   0.17660   1.00000
O2   0.48180   0.17830   0.83030   1.00000
O3   0.94020   0.20310   0.40670   1.00000
O4   0.70010   0.12500   0.62810   1.00000
O5   0.22040   0.22680   0.37910   1.00000
O6   0.72760   0.08440   0.01590   1.00000
O7   0.12990   0.06270   0.60040   1.00000
O8   0.53350  -0.03430   0.75880   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
P1 0.01270 0.01130 0.00850 -0.00060 0.00120 0.00030
P2 0.01340 0.01340 0.00740 0.00010 0.00210 0.00020
Mn1 0.02150 0.01410 0.02080 0.00000 -0.00190 -0.00190
Fe1 0.02150 0.01410 0.02080 0.00000 -0.00190 -0.00190
Mn2 0.02060 0.02590 0.00570 0.00690 0.00180 0.00010
Fe2 0.02060 0.02590 0.00570 0.00690 0.00180 0.00010
Mn3 0.01730 0.01430 0.01000 0.00210 0.00090 0.00030
Fe3 0.01730 0.01430 0.01000 0.00210 0.00090 0.00030
O1 0.01800 0.01500 0.01000 0.00300 0.00100 -0.00200
O2 0.01800 0.01800 0.01300 0.00600 0.00200 0.00200
O3 0.01700 0.01500 0.01800 0.00300 0.00400 -0.00100
O4 0.01500 0.01900 0.01100 -0.00300 0.00400 0.00200
O5 0.01800 0.02500 0.01400 -0.00900 0.00300 -0.00200
O6 0.00700 0.02100 0.01200 0.00100 0.00100 0.00000
O7 0.02100 0.01600 0.01100 -0.00200 -0.00200 0.00400
O8 0.01800 0.01200 0.01500 -0.00300 0.00200 -0.00100