data_global
_chemical_name_mineral 'Pyromorphite'
loop_
_publ_author_name
'Okudera H'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1573
_journal_page_last 1579
_publ_section_title
;
 Relationships among channel typology and atomic displacements in the structures
 of Pb5(BO4)3Cl with B = P (pyromorphite), V (vanadinite), and As (mimetite)
;
_database_code_amcsd 0020246
_chemical_compound_source 'Daoping mine, Guangxi, China'
_chemical_formula_sum 'Pb4.695 Ca.01 P2.913 O12 Cl.956'
_cell_length_a 9.986
_cell_length_b 9.986
_cell_length_c 7.3378
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 633.694
_exptl_crystal_density_diffrn      6.757
_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
Pb1   0.33333   0.66667   0.00476   0.93900   0.01500
Ca1   0.33333   0.66667   0.00476   0.00200   0.01500
Pb2   0.25478   0.00599   0.25000   0.93900   0.01600
Ca2   0.25478   0.00599   0.25000   0.00200   0.01600
P   0.41045   0.37938   0.25000   0.97100   0.00800
O1   0.34162   0.48737   0.25000   1.00000   0.01500
O2   0.58895   0.47422   0.25000   1.00000   0.01800
O3   0.36110   0.27413   0.08057   1.00000   0.02300
Cl   0.00000   0.00000   0.00000   0.95600   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
Pb1 0.01771 0.01771 0.00996 0.00885 0.00000 0.00000
Ca1 0.01771 0.01771 0.00996 0.00885 0.00000 0.00000
Pb2 0.01062 0.01311 0.02438 0.00545 0.00000 0.00000
Ca2 0.01062 0.01311 0.02438 0.00545 0.00000 0.00000
P 0.00915 0.00802 0.00821 0.00463 0.00000 0.00000
O1 0.02389 0.01396 0.01615 0.01542 0.00000 0.00000
O2 0.00967 0.00972 0.03003 0.00233 0.00000 0.00000
O3 0.03246 0.02298 0.01854 0.01680 -0.01205 -0.01016
Cl 0.01673 0.01673 0.01717 0.00836 0.00000 0.00000