data_global
_chemical_name_mineral 'Pieczkaite'
loop_
_publ_author_name
'Engel G'
'Pretzsch J'
'Gramlich V'
'Baur W H'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 1854
_journal_page_last 1860
_publ_section_title
;
 The crystal structure of hydrothermally grown manganese chlorapatite,
 Mn5(PO4)3Cl0.9(OH)0.1
;
_database_code_amcsd 0020231
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mn5 P3 O12.1 (Cl.9 H.1)'
_cell_length_a 9.532
_cell_length_b 9.532
_cell_length_c 6.199
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 487.776
_exptl_crystal_density_diffrn      4.039
_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
Mn1   0.33333   0.66667   0.00672   1.00000
Mn2   0.27763   0.03415   0.25000   1.00000
P   0.40676   0.38085   0.25000   1.00000
O1   0.36003   0.51276   0.25000   1.00000
O2   0.59621   0.45779   0.25000   1.00000
O3   0.34343   0.26841   0.05128   1.00000
Cl   0.00000   0.00000   0.25000   0.90000
O-H   0.00000   0.00000   0.25000   0.10000
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 0.01180 0.01180 0.00760 0.00590 0.00000 0.00000
Mn2 0.01280 0.01020 0.00960 0.00510 0.00000 0.00000
P 0.00750 0.00720 0.00790 0.00420 0.00000 0.00000
O1 0.01310 0.01050 0.01090 0.00840 0.00000 0.00000
O2 0.00800 0.01000 0.01370 0.00440 0.00000 0.00000
O3 0.01510 0.01040 0.00960 0.00690 -0.00280 -0.00220
Cl 0.01160 0.01160 0.02550 0.00580 0.00000 0.00000
O-H 0.01160 0.01160 0.02550 0.00580 0.00000 0.00000