# 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:  H18O10Sr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A18B10C_tP116_130_2c4g_2c2g_a-001

# Last updated on 2024/08/01

data_H18O10Sr
_pd_phase_name H18O10Sr
_cell_length_a  8.9840000000
_cell_length_b  8.9840000000
_cell_length_c  11.5170000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/ncc'
_symmetry_Int_Tables_Number  130
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,y+1/2,-z+1/2
  6  x+1/2,-y,-z+1/2
  7  y+1/2,x+1/2,-z+1/2
  8  -y,-x,-z+1/2
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z
  12  -y,x+1/2,-z
  13  x,-y+1/2,z+1/2
  14  -x+1/2,y,z+1/2
  15  -y+1/2,-x+1/2,z+1/2
  16  y,x,z+1/2
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
Sr11 1.0000000000 0.7500000000 0.2500000000 0.2500000000  Biso 1.0 Sr 4 a
H1   1.0000000000 0.2500000000 0.2500000000 0.4888000000  Biso 1.0 H  4 c
H2   1.0000000000 0.2500000000 0.2500000000 0.2426000000  Biso 1.0 H  4 c
O7   1.0000000000 0.2500000000 0.2500000000 0.4048200000  Biso 1.0 O  4 c
O8   1.0000000000 0.2500000000 0.2500000000 0.1590400000  Biso 1.0 O  4 c
H3   1.0000000000 0.8044000000 0.5759000000 0.1201000000  Biso 1.0 H 16 g
H4   1.0000000000 0.9530000000 0.4874000000 0.1327000000  Biso 1.0 H 16 g
H5   1.0000000000 0.8054000000 0.5766000000 0.8623000000  Biso 1.0 H 16 g
H6   1.0000000000 0.8392000000 0.4596000000 0.9602000000  Biso 1.0 H 16 g
O9   1.0000000000 0.8454300000 0.4721900000 0.1254900000  Biso 1.0 O 16 g
O10  1.0000000000 0.8458700000 0.4736600000 0.8765500000  Biso 1.0 O 16 g
