data_global
_chemical_name_mineral 'Phosphohedyphane'
loop_
_publ_author_name
'Kampf A R'
'Steele I M'
'Jenkins R A'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 1909
_journal_page_last 1917
_publ_section_title
;
 Phosphohedyphane, Ca2Pb3(PO4)3Cl, the phosphate analogue of hedyphane:
 Description and crystal structure
;
_database_code_amcsd 0004255
_chemical_compound_source 'Capitana mine, Copiapo, Atacama Province, Chile'
_chemical_formula_sum 'Ca1.838 Pb3.162 (P2.721 As.279) O12 Cl'
_cell_length_a 9.857
_cell_length_b 9.857
_cell_length_c 7.130
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 599.943
_exptl_crystal_density_diffrn      5.876
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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
_atom_site_U_iso_or_equiv
Ca1   0.33333   0.66667   0.00680   0.91900   0.01400
Pb1   0.33333   0.66667   0.00680   0.08100   0.01400
Pb2   0.25740   0.00830   0.25000   1.00000   0.01500
P   0.41920   0.38680   0.25000   0.90700   0.01000
As   0.41920   0.38680   0.25000   0.09300   0.01000
O1   0.36770   0.50990   0.25000   1.00000   0.01600
O2   0.60290   0.46810   0.25000   1.00000   0.01700
O3   0.36400   0.28010   0.07610   1.00000   0.02600
Cl   0.00000   0.00000   0.00000   1.00000   0.01700
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 0.01400 0.01400 0.01500 0.00700 0.00000 0.00000
Pb1 0.01400 0.01400 0.01500 0.00700 0.00000 0.00000
Pb2 0.01000 0.01300 0.02000 0.00500 0.00000 0.00000
P 0.00800 0.00700 0.01400 0.00400 0.00000 0.00000
As 0.00800 0.00700 0.01400 0.00400 0.00000 0.00000
O1 0.01500 0.01200 0.02500 0.01000 0.00000 0.00000
O2 0.00500 0.00700 0.03800 0.00200 0.00000 0.00000
O3 0.03700 0.02500 0.02500 0.02200 -0.02000 -0.01300
Cl 0.01500 0.01500 0.01900 0.00800 0.00000 0.00000