data_16710
_audit_creation_method	'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date	2021-01-18
_audit_update_record	2021-01-18
_database_code_ICSD	16710
loop_
_publ_author_name
'Sass,, R.L.'
'Vidale,, R.'
'Donohue,, J.'

_publ_section_title
;
Interatomic Distances and Thermal Anisotropy in Sodium Nitrate

Calcite


;
_chemical_formula_sum	'C1 Ca1 O3'
_chemical_formula_structural	'Ca C O3'
_chemical_name_systematic
;
Calcium Carbonate
;
_chemical_name_mineral
;
Calcite
;
_cell_length_a	 4.9890
_cell_length_b	 4.9890
_cell_length_c	17.0620
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	367.8
_cell_formula_units_Z	6
_symmetry_int_tables_number	167
_symmetry_space_group_name_H-M	'R -3 c'
_symmetry_space_group_name_Hall	'-R_3_2"c'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,1/2-z
5 -x,-x+y,1/2-z
6 y,x,1/2-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,1/2+z
11 x,x-y,1/2+z
12 -y,-x,1/2+z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3+x-y,1/3-y,5/6-z
17 2/3-x,1/3-x+y,5/6-z
18 2/3+y,1/3+x,5/6-z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3-x+y,1/3+y,5/6+z
23 2/3+x,1/3+x-y,5/6+z
24 2/3-y,1/3-x,5/6+z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-x+y,2/3-x,2/3+z
28 1/3+x-y,2/3-y,1.16667-z
29 1/3-x,2/3-x+y,1.16667-z
30 1/3+y,2/3+x,1.16667-z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3-x+y,2/3+y,1.16667+z
35 1/3+x,2/3+x-y,1.16667+z
36 1/3-y,2/3-x,1.16667+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ca+0	2.000	0.990
C+0	4.000	-0.080
O+0	-2.000	1.210


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ca1 Ca+0  0.0000  0.0000  0.0000  1.000 6 b ? d ? ?
C1 C+0  0.0000  0.0000  0.2500  1.000 6 a ? d ? ?
O1 O+0  0.2593(8)  0.0000  0.2500  1.000 18 e ? d Bani ?


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
O1  0.00600  0.01400  0.00060  0.00700  0.00000  0.00000
