data_Sn Beta

_audit_creation_date 'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method 'Maud, version 2.54'
_audit_update_record 'Last update Wed Jun 17 12:35:01 CEST 2015'
_computing_structure_refinement 'Maud, version 2.54'
_refine_ls_R_factor_all 0.05188525
_refine_ls_wR_factor_all 0.07587875
_refine_ls_goodness_of_fit_all 0.026165336
_publ_contact_author_name 'Luca Lutterotti'
_publ_section_title 'Put a title here'

_chemical_name_common 'Sn Beta'
_chemical_formula_sum Sn
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M I41/amd:1
_cell_formula_units_Z 1
_refine_ls_d_res_low 0
_refine_ls_d_res_high 5000
_reflns_d_resolution_low 0.7
_reflns_d_resolution_high 50
_cell_length_a 5.8393(7)
_cell_length_b 5.8392763
_cell_length_c 3.1876(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
0 'x, y, z'
1 '-x, -y+0.5, -z+0.25'
2 '-y, x+0.5, z+0.25'
3 '-x, -y, z'
4 'y, -x+0.5, z+0.25'
5 'y, -x, -z'
6 '-y, x, -z'
7 'x, -y+0.5, -z+0.25'
8 '-x, y+0.5, -z+0.25'
9 'y, x, -z'
10 '-y, -x, -z'
11 'x, y+0.5, -z+0.25'
12 '-x, y, z'
13 'x, -y, z'
14 '-y, -x+0.5, z+0.25'
15 'y, x+0.5, z+0.25'
16 'x+0.5, y+0.5, z+0.5'
17 '-x+0.5, -y, -z+0.75'
18 '-y+0.5, x, z+0.75'
19 '-x+0.5, -y+0.5, z+0.5'
20 'y+0.5, -x, z+0.75'
21 'y+0.5, -x+0.5, -z+0.5'
22 '-y+0.5, x+0.5, -z+0.5'
23 'x+0.5, -y, -z+0.75'
24 '-x+0.5, y, -z+0.75'
25 'y+0.5, x+0.5, -z+0.5'
26 '-y+0.5, -x+0.5, -z+0.5'
27 'x+0.5, y, -z+0.75'
28 '-x+0.5, y+0.5, z+0.5'
29 'x+0.5, -y+0.5, z+0.5'
30 '-y+0.5, -x, z+0.75'
31 'y+0.5, x, z+0.75'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_calc_flag
Sn Sn 1.0 0.0 0.0 0.0 0.077(8) .

