data_global
_chemical_name_mineral 'Roselite'
loop_
_publ_author_name
'Hawthorne F C'
'Ferguson R B'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 15 
_journal_year 1977
_journal_page_first 36
_journal_page_last 42
_publ_section_title
;
 The crystal structure of roselite
;
_database_code_amcsd 0005135
_chemical_formula_sum '(Mg.485 Co.515) Ca2 As2 O10 H4'
_cell_length_a 5.801
_cell_length_b 12.898
_cell_length_c 5.617
_cell_angle_alpha 90
_cell_angle_beta 107.42
_cell_angle_gamma 90
_cell_volume 400.996
_exptl_crystal_density_diffrn      3.612
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg   0.00000   0.00000   0.00000   0.48500
Co   0.00000   0.00000   0.00000   0.51500
Ca   0.56180   0.12160   0.23070   1.00000
As   0.21612   0.12035   0.56689   1.00000
O1   0.94220   0.17390   0.49740   1.00000
O2   0.28100   0.05310   0.83840   1.00000
O3   0.23680   0.03520   0.34230   1.00000
O4   0.43820   0.20600   0.57190   1.00000
Wat   0.81540   0.13860   0.96470   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
Mg 0.00725 0.01155 0.00243 0.00000 0.00006 0.00000
Co 0.00725 0.01155 0.00243 0.00000 0.00006 0.00000
Ca 0.00643 0.01171 0.00202 -0.00134 0.00000 0.00004
As 0.00286 0.00784 0.00151 -0.00036 0.00047 -0.00004
O1 0.01585 0.01230 0.00201 -0.00119 0.00027 -0.00056
O2 0.00840 0.01214 0.00275 0.00373 0.00162 -0.00014
O3 0.00905 0.01407 0.00252 -0.00383 0.00078 0.00042
O4 0.00551 0.01281 0.00297 -0.00007 -0.00006 0.00165
Wat 0.00972 0.01155 0.00265 -0.00116 0.00122 -0.00053