data_global
_chemical_name 'Herderite'
_publ_section_title
;
Refinement of the crystal structure of herderite 108370, 
   CaBePO4[F0.75(OH)0.25]
;
_publ_section_comment
;
Note that the relative proportions of F and OH ratio in the formula
are taken from the chemical analysis and preferred over those obtained 
from the results of the structure refinement.
;
_chemical_formula_sum 'Ca P Be O4.25 F0.75 H0.25'
;
_cell_length_a 9.7446(4)
_cell_length_b 7.6769(3)
_cell_length_c 4.7633(2)
_cell_angle_alpha 90
_cell_angle_beta 90.667(1)
_cell_angle_gamma 90
_cell_volume 356.31(4)
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_type_symbol 
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
_atom_site_occupancy 
Ca Ca  0.33014(2)   0.11216(3)    0.99591(5)  0.00986(10) 1
P  P   0.08160(3)   0.27075(4)    0.47351(6)  0.00687(10) 1
Be Be  0.33895(16)  0.4141(2)     0.5397(3)   0.0091(3)   1
O1 O   0.04005(9)   0.39814(11)   0.24585(18) 0.00978(18) 1
O2 O   0.45729(9)   0.28281(11)   0.65111(18) 0.00954(17) 1
O3 O   0.19339(9)   0.34517(12)   0.67592(17) 0.00944(17) 1
O4 O   0.14551(9)   0.10755(11)   0.33633(19) 0.01034(18) 1
O5F F  0.32911(8)   0.40918(10)   0.21090(16) 0.0122(3)   0.776(4)
O5 O   0.32911(8)   0.40918(10)   0.21090(16) 0.0122(3)   0.224
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca 0.00938(14) 0.01037(14) 0.00985(13) -0.00072(7) 0.00069(8) -0.00046(7)
P  0.00602(15) 0.00686(15) 0.00773(15) -0.00007(9) 0.00021(10) -0.00013(9)
Be 0.0087(6) 0.0095(6) 0.0090(6) 0.0004(5) 0.0003(5) 0.0006(5)
O1 0.0098(4) 0.0090(4) 0.0105(4) 0.0022(3) -0.0009(3) 0.0004(3)
O2 0.0074(4) 0.0106(4) 0.0107(4) 0.0013(3) 0.0021(3) 0.0022(3)
O3 0.0066(4) 0.0124(4) 0.0093(4) -0.0007(3) -0.0005(3) -0.0023(3)
O4 0.0119(4) 0.0073(4) 0.0119(4) -0.0003(3) 0.0032(3) 0.0013(3)
O5F 0.0126(4) 0.0151(4) 0.0090(4) -0.0004(3) -0.0012(3) 0.0012(3)
O5 0.0126(4) 0.0151(4) 0.0090(4) -0.0004(3) -0.0012(3) 0.0012(3)
;
data_global
_chemical_name 'Hydroxyl-herderite'
_publ_section_title
;
Refinement of the crystal structure of hydroxyl-herderite 20517, 
   CaBePO4[F0.48(OH)0.52]
;
_publ_section_comment
;
Note that the relative proportions of F and OH ratio in the formula
are taken from the chemical analysis and preferred over those obtained 
from the results of the structure refinement
;
_chemical_formula_sum 'Ca P Be O4.25 F0.48 H0.52'
;
_cell_length_a 9.7615(4)
_cell_length_b 7.6680(3)
_cell_length_c 4.7853(2)
_cell_angle_alpha 90
_cell_angle_beta 90.184(1)
_cell_angle_gamma 90
_cell_volume 358.18(4)
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_type_symbol 
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
_atom_site_occupancy 
Ca Ca  0.33054(3)   0.11215(3)   0.99672(5) 0.00938(10) 1
P  P 0.08141(3)   0.27112(4)   0.47175(6) 0.00671(10) 1
Be Be  0.33905(17)   0.4143(2)    0.5364(4) 0.0090(3) 1
O1 O  0.03997(10)   0.39849(12)   0.2455(2) 0.00957(19) 1
O2 O  0.45738(9)   0.28281(13)   0.65139(19) 0.00917(19) 1
O3 O  0.19302(9)   0.34533(13)   0.67079(19) 0.00936(19) 1
O4 O  0.14412(9)   0.10715(12)   0.3332(2) 0.00978(19) 1
O5F F  0.33181(9)   0.41132(12)   0.20637(19) 0.0119(3) 0.515(4)
O5 O  0.33181(9)   0.41132(12)   0.20637(19) 0.0119(3) 0.485
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca 0.00899(14) 0.00969(14) 0.00946(14) -0.00093(8) 0.00065(9) -0.00064(8)
P  0.00598(16) 0.00669(16) 0.00747(16) 0.00001(10) 0.00013(11) -0.00018(10)
Be 0.0078(7) 0.0099(7) 0.0093(7)  0.0009(5)  0.0002(5) 0.0003(5)
O1 0.0094(4) 0.0089(4) 0.0104(4)  0.0024(3) -0.0007(3) 0.0006(4)
O2 0.0071(4) 0.0104(4) 0.0101(4)  0.0015(3)  0.0017(3) 0.0020(3)
O3 0.0065(4) 0.0120(4) 0.0096(4) -0.0010(3) -0.0006(3) -0.0022(3)
O4 0.0113(4) 0.0069(4) 0.0112(4) -0.0003(3)  0.0030(3) 0.0012(3)
O5F 0.0125(5) 0.0138(5) 0.0094(4) -0.0007(3) -0.0013(3) 0.0012(3)
O5 0.0125(5) 0.0138(5) 0.0094(4) -0.0007(3) -0.0013(3) 0.0012(3)
