data_global
_chemical_name_mineral 'Kirschsteinite'
loop_
_publ_author_name
'Folco L'
'Mellini M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 9 
_journal_year 1997
_journal_page_first 969
_journal_page_last 973
_publ_section_title
;
 Crystal chemistry of meteoritic kirschsteinite
 Sample: KIR1
;
_database_code_amcsd 0006700
_chemical_formula_sum 'Ca Fe.77 Mg.22 Si O4'
_cell_length_a 4.877
_cell_length_b 11.166
_cell_length_c 6.448
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 351.136
_exptl_crystal_density_diffrn      3.415
_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
CaM2   0.98072   0.27719   0.25000   1.00000   0.00680
FeM1   0.00000   0.00000   0.00000   0.77000   0.00760
MgM1   0.00000   0.00000   0.00000   0.22000   0.00760
Si   0.41609   0.08437   0.25000   1.00000   0.00600
O1   0.74900   0.08020   0.25000   1.00000   0.00960
O2   0.23440   0.45150   0.25000   1.00000   0.00830
O3   0.28160   0.15070   0.04750   1.00000   0.00860
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
CaM2 0.00720 0.00600 0.00720 0.00060 0.00000 0.00000
FeM1 0.00620 0.00880 0.00780 -0.00090 -0.00160 -0.00100
MgM1 0.00620 0.00880 0.00780 -0.00090 -0.00160 -0.00100
Si 0.00420 0.00620 0.00740 0.00000 0.00000 0.00000
O1 0.00400 0.01100 0.01390 0.00010 0.00000 0.00000
O2 0.00730 0.00620 0.01130 0.00010 0.00000 0.00000
O3 0.00880 0.00920 0.00780 0.00090 0.00080 0.00150