data_global
_chemical_name_mineral 'Rauenthalite'
loop_
_publ_author_name
'Catti M'
'Ivaldi G'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 39 
_journal_year 1983
_journal_page_first 4
_journal_page_last 10
_publ_section_title
;
 On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) ->
 Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals
;
_database_code_amcsd 0009786
_chemical_compound_source 'Sainte Marie-aux-Mines, Alsace, France'
_chemical_formula_sum 'Ca3 As2 O18 H20'
_cell_length_a 12.564
_cell_length_b 12.169
_cell_length_c 6.195
_cell_angle_alpha 89.09
_cell_angle_beta 79.69
_cell_angle_gamma 118.58
_cell_volume 812.654
_exptl_crystal_density_diffrn      2.363
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1   0.18520   0.58710   0.25600   0.02000
Ca2   0.12580   0.35600   0.79210   0.01800
Ca3   0.16420   0.92740   0.42950   0.01800
As1   0.27830   0.21900   0.05830   0.01800
As2   0.09030   0.63690   0.73880   0.01600
O1   0.19500   0.22300  -0.12800   0.02100
O2   0.17900   0.10800   0.26100   0.02100
O3   0.35100   0.36100   0.14800   0.01800
O4   0.38100   0.17600  -0.07300   0.02200
O5  -0.05200   0.62100   0.83200   0.01400
O6   0.06400   0.49400   0.67400   0.02200
O7   0.15800   0.73200   0.50600   0.02300
O8   0.17600   0.68800   0.92900   0.01600
Wat1   0.38700   0.76500   0.22400   0.03100
Wat2   0.28900   0.48400   0.45300   0.01900
Wat3   0.30700   0.52300  -0.05700   0.02900
Wat4   0.06700   0.22700   0.48200   0.02000
Wat5  -0.09300   0.16000   0.90400   0.01900
Wat6   0.07100   0.98400   0.76000   0.01400
Wat7   0.36400   0.98600   0.17900   0.02400
Wat8   0.31500   0.00700   0.64700   0.04000
Wat9   0.41400   0.85000   0.68100   0.03500
Wat10   0.48600   0.34200   0.44500   0.04400
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
Ca1 0.02300 0.01200 0.02400 0.01500 -0.00100 -0.00500
Ca2 0.02000 0.01000 0.02300 0.01100 -0.00600 0.00000
Ca3 0.02000 0.01300 0.02100 0.01200 -0.00900 -0.00600
As1 0.01900 0.01000 0.02500 0.01100 -0.00900 -0.00400
As2 0.01900 0.00900 0.01900 0.01000 -0.00900 -0.00500