data_global
_chemical_name_mineral 'Pieczkaite'
loop_
_publ_author_name
'Tait K'
'Ball N A'
'Hawthorne F C'
_journal_name_full 'American Mineralogist'
_journal_volume 100 
_journal_year 2015
_journal_page_first 1047
_journal_page_last 1052
_publ_section_title
;
 Pieczkaite, ideally Mn5(PO4)3Cl, a new apatite-supergroup mineral from Cross Lake,
 Manitoba, Canada: Description and crystal structure
;
_database_code_amcsd 0020469
_chemical_compound_source 'Cross Lake, Manitoba, Canada'
_chemical_formula_sum 'Mn3.41 Ca1.39 Fe.26 P3 O12.28 Cl.72 H.28'
_cell_length_a 9.504
_cell_length_b 9.504
_cell_length_c 6.347
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 496.492
_exptl_crystal_density_diffrn      3.831
_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
Mn1   0.33333   0.66667  -0.00600   0.54500   0.01370
Ca1   0.33333   0.66667  -0.00600   0.42500   0.01370
Fe1   0.33333   0.66667  -0.00600   0.06000   0.01370
Mn2   0.72910   0.75320   0.25000   0.77333   0.02250
Fe2   0.72910   0.75320   0.25000   0.04667   0.02250
Ca2   0.72910   0.75320   0.25000   0.18000   0.02250
P1   0.59550   0.97250   0.25000   1.00000   0.01430
O1   0.64860   0.15270   0.25000   1.00000   0.01860
O2   0.40810   0.86750   0.25000   1.00000   0.02260
O3   0.65650   0.92190   0.05640   1.00000   0.02430
Cl1   0.00000   0.00000   0.21790   0.36000   0.02100
O-H1   0.00000   0.00000   0.21790   0.14000   0.02100
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 0.00920 0.00920 0.02030 0.00460 0.00000 0.00000
Ca1 0.00920 0.00920 0.02030 0.00460 0.00000 0.00000
Fe1 0.00920 0.00920 0.02030 0.00460 0.00000 0.00000
Mn2 0.03000 0.01860 0.02270 0.01480 0.00000 0.00000
Fe2 0.03000 0.01860 0.02270 0.01480 0.00000 0.00000
Ca2 0.03000 0.01860 0.02270 0.01480 0.00000 0.00000
P1 0.00900 0.00660 0.02670 0.00340 0.00000 0.00000
O1 0.01800 0.00700 0.02700 0.00300 0.00000 0.00000
O2 0.00600 0.00900 0.05000 0.00200 0.00000 0.00000
O3 0.02900 0.02100 0.02900 0.01800 0.00100 -0.00100