data_global
_chemical_name_mineral 'Maxwellite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1995 
_journal_year 1995
_journal_page_first 97
_journal_page_last 104
_publ_section_title
;
 The crystal structure of maxwellite
;
_database_code_amcsd 0014873
_chemical_compound_source 'Squaw Creek, Catron County, New Mexico, USA'
_chemical_formula_sum 'Na.54 Ca.37 Fe.402 Al.233 Ti.14 Mg.226 As O4.26 (F.74 H.26)'
_cell_length_a 6.667
_cell_length_b 8.781
_cell_length_c 7.134
_cell_angle_alpha 90
_cell_angle_beta 114.50
_cell_angle_gamma 90
_cell_volume 380.041
_exptl_crystal_density_diffrn      3.943
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na   0.00000   0.67030   0.25000   0.54000
Ca   0.00000   0.67030   0.25000   0.37000
Fe   0.00000   0.00000   0.00000   0.40200
Al   0.00000   0.00000   0.00000   0.23300
Ti   0.00000   0.00000   0.00000   0.14000
Mg   0.00000   0.00000   0.00000   0.22600
As   0.00000   0.31720   0.25000   1.00000
O1   0.18830   0.43430   0.41760   1.00000
O2   0.10690   0.20940   0.11780   1.00000
F   0.00000   0.92740   0.25000   0.74000
O-H   0.00000   0.92740   0.25000   0.26000
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
Na 0.01290 0.00950 0.02680 0.00000 0.00190 0.00000
Ca 0.01290 0.00950 0.02680 0.00000 0.00190 0.00000
Fe 0.00890 0.01080 0.01310 0.00000 0.00280 -0.00200
Al 0.00890 0.01080 0.01310 0.00000 0.00280 -0.00200
Ti 0.00890 0.01080 0.01310 0.00000 0.00280 -0.00200
Mg 0.00890 0.01080 0.01310 0.00000 0.00280 -0.00200
As 0.00760 0.00960 0.00730 0.00000 0.00240 0.00000
O1 0.01220 0.02200 0.01470 -0.00420 0.00210 -0.00430
O2 0.01370 0.01600 0.01630 -0.00010 0.00790 -0.00450
F 0.01600 0.01430 0.01500 0.00000 0.00540 0.00000
O-H 0.01600 0.01430 0.01500 0.00000 0.00540 0.00000