data_global
_amcsd_formula_title 'Fe2Mg2O5'
loop_
_publ_author_name
'Ballaran T B'
'Uenver-Thiele L'
'Woodland A B'
_journal_name_full 'American Mineralogist'
_journal_volume 100 
_journal_year 2015
_journal_page_first 628
_journal_page_last 632
_publ_section_title
;
 Complete substitution of Fe2+ by Mg in Fe4O5: The crystal structure of the
 Mg2Fe2O5 end-member
;
_database_code_amcsd 0020340
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Fe2.017 Mg1.983) O5'
_cell_length_a 2.8889
_cell_length_b 9.7282
_cell_length_c 12.5523
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 352.767
_exptl_crystal_density_diffrn      4.534
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+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
Fe1   0.00000   0.00000   0.00000   0.46730   0.00760
Mg1   0.00000   0.00000   0.00000   0.53270   0.00760
Fe2   0.00000   0.26240   0.11458   0.70410   0.00876
Mg2   0.00000   0.26240   0.11458   0.29590   0.00876
Fe3   0.00000   0.51220   0.25000   0.14110   0.01540
Mg3   0.00000   0.51220   0.25000   0.85890   0.01540
O1   0.00000   0.16210   0.25000   1.00000   0.01150
O2   0.00000   0.36030   0.54576   1.00000   0.01210
O3   0.00000   0.09580   0.64403   1.00000   0.01140
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 0.01010 0.00450 0.00820 0.00000 0.00000 0.00100
Mg1 0.01010 0.00450 0.00820 0.00000 0.00000 0.00100
Fe2 0.01010 0.00590 0.01030 0.00000 0.00000 -0.00018
Mg2 0.01010 0.00590 0.01030 0.00000 0.00000 -0.00018
Fe3 0.01080 0.00970 0.02580 0.00000 0.00000 0.00000
Mg3 0.01080 0.00970 0.02580 0.00000 0.00000 0.00000
O1 0.01390 0.00910 0.01170 0.00000 0.00000 0.00000
O2 0.01100 0.00810 0.01710 0.00000 0.00000 0.00330
O3 0.01560 0.00740 0.01140 0.00000 0.00000 0.00030