data_global
_chemical_name_mineral 'Miguelromeroite'
loop_
_publ_author_name
'Kampf A R'
'Ross C R'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 1172
_journal_page_last 1178
_publ_section_title
;
 End-member villyaellenite from Mapimi, Durango, Mexico: Descriptive mineralogy,
 crystal structure, and implications for the ordering of Mn and Ca in type
 villyaellenite
 Note: refinition of villyaellenite and introduction of miguelromeroite
 results in a name change for this structure refinement
;
_database_code_amcsd 0001199
_chemical_compound_source 'Mapimi, Durango, Mexico'
_chemical_formula_sum 'Mn4.57 Zn.32 Ca.08 As4 O20 H10'
_cell_length_a 18.015
_cell_length_b 9.261
_cell_length_c 9.770
_cell_angle_alpha 90
_cell_angle_beta 96.238
_cell_angle_gamma 90
_cell_volume 1620.346
_exptl_crystal_density_diffrn      3.710
_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
Mn1   0.50000   0.39430   0.75000   0.97000
Mn2   0.31500   0.08740   0.18780   0.84000
Zn2   0.31500   0.08740   0.18780   0.16000
Mn3   0.32570   0.47130   0.13750   0.96000
Ca3   0.32570   0.47130   0.13750   0.04000
As1   0.41680   0.31570   0.41090   1.00000
As2   0.66110   0.23630   0.62390   1.00000
O1   0.42370   0.43600   0.28920   1.00000
O2   0.33890   0.22400   0.36310   1.00000
O3   0.41500   0.39150   0.56570   1.00000
O4   0.66480   0.25740   0.45280   1.00000
O5   0.70690   0.08740   0.67880   1.00000
O6   0.70400   0.37740   0.70460   1.00000
O7   0.57070   0.22760   0.65570   1.00000
O-H   0.48970   0.19810   0.42260   1.00000
Wat1   0.24160   0.42190   0.47020   1.00000
Wat2   0.58350   0.00530   0.83970   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
Mn1 0.02100 0.02400 0.00620 0.00000 0.00110 0.00000
Mn2 0.02200 0.02200 0.01700 0.00140 0.00050 0.00090
Zn2 0.02200 0.02200 0.01700 0.00140 0.00050 0.00090
Mn3 0.02180 0.02380 0.01750 -0.00060 0.00150 -0.00210
Ca3 0.02180 0.02380 0.01750 -0.00060 0.00150 -0.00210
As1 0.02180 0.02360 0.01460 0.00070 0.00050 0.00000
As2 0.01980 0.02260 0.01490 -0.00010 0.00010 0.00040
O1 0.02240 0.02700 0.01980 0.00380 0.00010 0.00290
O2 0.02970 0.03540 0.01560 0.00030 0.00030 -0.00220
O3 0.01870 0.04180 0.02630 0.00060 -0.00850 0.00490
O4 0.02440 0.02750 0.00730 -0.00310 0.00280 -0.00020
O5 0.02720 0.02390 0.01930 -0.00410 -0.00260 0.01040
O6 0.02070 0.03170 0.02660 0.00530 0.00020 -0.01340
O7 0.00970 0.03960 0.02980 0.00260 -0.00030 -0.00850
O-H 0.02570 0.04000 0.02940 0.00870 -0.00430 -0.00690
Wat1 0.02450 0.03200 0.02360 0.00050 -0.00390 0.00320
Wat2 0.03930 0.03430 0.02960 0.00110 0.00540 0.00550