data_global
_chemical_name_mineral 'Schreibersite'
loop_
_publ_author_name
'Skala R'
'Cisarova I'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 31 
_journal_year 2005
_journal_page_first 721
_journal_page_last 732
_publ_section_title
;
 Crystal structure of meteoritic schreibersites: determination of absolute structure
 Sample: Hex River Mts cl#3
;
_database_code_amcsd 0008928
_chemical_formula_sum '(Fe1.79 Ni1.21) P'
_cell_length_a 9.0400
_cell_length_b 9.0400
_cell_length_c 4.4620
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 364.642
_exptl_crystal_density_diffrn      7.357
_symmetry_space_group_name_H-M 'I -4'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-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
Fe1   0.10781   0.92163   0.22980   0.95000   0.00850
Ni1   0.10781   0.92163   0.22980   0.05000   0.00850
Fe2   0.03345   0.63853   0.98050   0.64000   0.00820
Ni2   0.03345   0.63853   0.98050   0.36000   0.00820
Fe3   0.21899   0.83113   0.74910   0.20000   0.00850
Ni3   0.21899   0.83113   0.74910   0.80000   0.00850
P   0.04940   0.70750   0.48520   1.00000   0.00770
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
Fe1 0.00810 0.00850 0.00880 0.00010 -0.00060 0.00030
Ni1 0.00810 0.00850 0.00880 0.00010 -0.00060 0.00030
Fe2 0.00750 0.00820 0.00890 0.00000 0.00030 0.00010
Ni2 0.00750 0.00820 0.00890 0.00000 0.00030 0.00010
Fe3 0.00910 0.00810 0.00830 -0.00070 0.00020 0.00090
Ni3 0.00910 0.00810 0.00830 -0.00070 0.00020 0.00090
P 0.00710 0.00850 0.00750 -0.00040 0.00000 0.00060