# 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:  Cl2H12O6Sr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B12C6D_hP21_150_d_2g_ef_a-001

# Last updated on 2024/08/01

data_Cl2H12O6Sr1
_pd_phase_name Cl2H12O6Sr1
_cell_length_a  7.9596000000
_cell_length_b  7.9596000000
_cell_length_c  4.1243000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P321'
_symmetry_Int_Tables_Number  150
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  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
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
Sr6 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Sr 1 a
Cl1 1.0000000000 0.3333300000 0.6666700000 0.4290000000  Biso 1.0 Cl 2 d
O4 1.0000000000 0.3114000000 0.0000000000 0.0000000000  Biso 1.0 O 3 e
O5 1.0000000000 0.7868000000 -0.0000000000 0.5000000000  Biso 1.0 O 3 f
H2 1.0000000000 0.4326000000 0.0988000000 0.9074000000  Biso 1.0 H 6 g
H3 1.0000000000 0.7670000000 0.1113000000 0.4835000000  Biso 1.0 H 6 g
