data_global
_chemical_name_mineral 'Nacaphite'
loop_
_publ_author_name
'Sokolova E V'
'Kabalov Y K'
'Ferraris G'
'Schneider J'
'Khomyakov A P'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 37 
_journal_year 1999
_journal_page_first 83
_journal_page_last 90
_publ_section_title
;
 Modular approach in solving the crystal structure of a synthetic dimorph of
 nacaphite, Na2Ca[PO4]F, from powder-diffraction data
;
_database_code_amcsd 0005594
_chemical_formula_sum '(Na10 Ca5) P5 O20 F5'
_cell_length_a 7.0179
_cell_length_b 7.0179
_cell_length_c 40.56
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1729.987
_exptl_crystal_density_diffrn      2.880
_symmetry_space_group_name_H-M 'R 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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
Na1   0.17100  -0.17100   0.27000   0.66667   0.01900
Ca1   0.17100  -0.17100   0.27000   0.33333   0.01900
Na2   0.17000  -0.17000   0.13100   0.66667   0.01900
Ca2   0.17000  -0.17000   0.13100   0.33333   0.01900
Na3   0.16200  -0.16200   0.40000   0.66667   0.01900
Ca3   0.16200  -0.16200   0.40000   0.33333   0.01900
Na4   0.15800  -0.15800   0.53600   0.66667   0.01900
Ca4   0.15800  -0.15800   0.53600   0.33333   0.01900
Na5   0.16000  -0.16000   0.67300   0.66667   0.01900
Ca5   0.16000  -0.16000   0.67300   0.33333   0.01900
P1   0.00000   0.00000   0.19500   1.00000   0.01520
P2   0.00000   0.00000   0.93800   1.00000   0.01520
P3   0.00000   0.00000   0.32700   1.00000   0.01393
P4   0.00000   0.00000   0.80500   1.00000   0.01520
P5   0.00000   0.00000   0.06900   1.00000   0.01393
O1   0.00000   0.00000   0.15900   1.00000   0.02533
O2   0.00000   0.00000   0.28900   1.00000   0.01267
O3   0.00000   0.00000   0.03100   1.00000   0.02660
O4   0.00000   0.00000   0.76700   1.00000   0.04939
O5   0.00000   0.00000   0.90000   1.00000   0.02786
O6   0.11600  -0.11600   0.21500   1.00000   0.01520
O7   0.54100  -0.54100   0.27400   1.00000   0.01646
O8   0.54300  -0.54300   0.13900   1.00000   0.02280
O9   0.11900  -0.11900   0.34500   1.00000   0.01520
O10   0.88200  -0.88200   0.08300   1.00000   0.02533
F1   0.00000   0.00000   0.42300   1.00000   0.01773
F2   0.00000   0.00000   0.56900   1.00000   0.01520
F3   0.00000   0.00000   0.64700   1.00000   0.02786
F4   0.00000   0.00000   0.70400   1.00000   0.01773
F5   0.00000   0.00000   0.49500   1.00000   0.01773