data_global
_chemical_name_mineral 'Parafiniukite'
loop_
_publ_author_name
'Pieczka A'
'Biagioni C'
'Golebiowska B'
'Jelen P'
'Pasero M'
'Sitarz M'
_journal_name_full 'Minerals'
_journal_volume 8 
_journal_year 2018
_journal_page_first 
_journal_page_last 485
_publ_section_title
;
 Parafiniukite, Ca2Mn3(PO4)3Cl, a new member of the apatite supergroup from
 the Szklary pegmatite, Lower Silesia, Poland: description and crystal structure
;
_database_code_amcsd 0020737
_chemical_compound_source 'Szklary pegmatite, Lower Silesia, Poland'
_chemical_formula_sum 'Ca2.33 Mn2.63 Na.01 Mg.03 P3 O12.41 Cl.48 F.11 H.41'
_cell_length_a 9.4900
_cell_length_b 9.4900
_cell_length_c 6.4777
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 505.224
_exptl_crystal_density_diffrn      3.614
_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   0.66667   0.33333   0.00540   0.62500   0.00820
Mn1   0.66667   0.33333   0.00540   0.37000   0.00820
Na1   0.66667   0.33333   0.00540   0.00500   0.00820
Ca2   0.01767   0.26450   0.25000   0.36000   0.02060
Mn2   0.01767   0.26450   0.25000   0.63000   0.02060
Mg2   0.01767   0.26450   0.25000   0.01000   0.02060
P   0.37520   0.40340   0.25000   1.00000   0.01030
O1   0.50080   0.34650   0.25000   1.00000   0.01190
O2   0.46210   0.59200   0.25000   1.00000   0.02470
O3   0.26290   0.34240   0.44030   1.00000   0.01990
O-H1   0.00000   0.00000   0.25000   0.41000   0.01320
Cl1   0.00000   0.00000   0.25000   0.28000   0.01320
F1   0.00000   0.00000   0.25000   0.11000   0.01320
Cl2   0.00000   0.00000   0.18600   0.10000   0.01320
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 0.00530 0.00530 0.01390 0.00270 0.00000 0.00000
Mn1 0.00530 0.00530 0.01390 0.00270 0.00000 0.00000
Na1 0.00530 0.00530 0.01390 0.00270 0.00000 0.00000
Ca2 0.02080 0.03350 0.01680 0.02060 0.00000 0.00000
Mn2 0.02080 0.03350 0.01680 0.02060 0.00000 0.00000
Mg2 0.02080 0.03350 0.01680 0.02060 0.00000 0.00000
P 0.00430 0.00590 0.02270 0.00410 0.00000 0.00000
O1 0.01100 0.01400 0.01500 0.00900 0.00000 0.00000
O2 0.00900 0.00100 0.06400 0.00200 0.00000 0.00000
O3 0.01100 0.02900 0.02400 0.01400 0.00160 -0.00400