Answer: CIF Report
CIF Report
The contents of a CIF file describing this structure (named PbSO4_5K), according
to Step 7 in Instructions (pattern data omitted):
_symmetry_space_group_name_H-M 'P 21/n'
loop_
The precision of the numbers which Rietica delivered in the refinements varied from
4-decimal (for B-parameters) to 6-decimal (for lattice parameters).
They all take part in the calculations, and this is why ESD's are finally taken so that
only 3
data_PbSO4_5K
_cell_length_a 6.9283(5)
_cell_length_b 8.4189(5)
_cell_length_c 5.3714(5)
_cell_angle_alpha 90.0000(5)
_cell_angle_beta 89.7618(5)
_cell_angle_gamma 90.0000(5)
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Pb Pb 0.1685(5) 0.1892(5) 0.2420(5) 0.1872(5) B 1
S S 0.1834(5) 0.4342(5) 0.7461(5) 0.3349(5) B 1
O O1 0.0938(5) 0.5924(5) 0.7395(5) 0.5742(5) B 1
O O2 0.0409(5) 0.3055(5) 0.7556(5) 0.4460(5) B 1
O O3 0.3067(5) 0.4211(5) 0.9728(5) 0.3061(5) B 1
O O4 0.3086(5) 0.4158(5) 0.5253(5) 0.4724(5) B 1