# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  C2Ca3F3NaO7 sheldrickite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C3DE7_hP48_145_2a_3a_3a_a_7a-001

# Last updated on 2024/08/01

data_C6Ca9F9Na3O21
_pd_phase_name C6Ca9F9Na3O21
_cell_length_a  6.7260000000
_cell_length_b  6.7260000000
_cell_length_c  15.0440000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P3_{2}'
_symmetry_Int_Tables_Number  145
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+2/3
  3  -x+y,-x,z+1/3
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
C1  1.0000000000 0.5670000000 0.3170000000 0.1680000000  Biso 1.0 C  3 a
C2  1.0000000000 0.4320000000 0.7520000000 0.1690000000  Biso 1.0 C  3 a
Ca3 1.0000000000 0.6161000000 0.9991000000 0.0000000000  Biso 1.0 Ca 3 a
Ca4 1.0000000000 0.9989000000 0.6284000000 0.0045000000  Biso 1.0 Ca 3 a
Ca5 1.0000000000 0.3706000000 0.3710000000 0.9957000000  Biso 1.0 Ca 3 a
F6  1.0000000000 0.9970000000 0.2660000000 0.0100000000  Biso 1.0 F  3 a
F7  1.0000000000 0.2710000000 0.0020000000 0.9950000000  Biso 1.0 F  3 a
F8  1.0000000000 0.7300000000 0.7340000000 0.9800000000  Biso 1.0 F  3 a
Na9 1.0000000000 0.0010000000 0.2970000000 0.1650000000  Biso 1.0 Na 3 a
O10 1.0000000000 0.6640000000 0.3480000000 0.0900000000  Biso 1.0 O  3 a
O11 1.0000000000 0.6680000000 0.3330000000 0.2380000000  Biso 1.0 O  3 a
O12 1.0000000000 0.3530000000 0.2730000000 0.1670000000  Biso 1.0 O  3 a
O13 1.0000000000 0.3210000000 0.6540000000 0.9080000000  Biso 1.0 O  3 a
O14 1.0000000000 0.3360000000 0.6660000000 0.7610000000  Biso 1.0 O  3 a
O15 1.0000000000 0.6460000000 0.9210000000 0.1650000000  Biso 1.0 O  3 a
O16 1.0000000000 0.2030000000 0.2020000000 0.8310000000  Biso 1.0 O  3 a
