# 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:  Cu3H4O10STe

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C9DE_oP64_62_cd_2c_5c2d_c_c-001

# Last updated on 2024/08/01

data_Cu3H4O10STe
_pd_phase_name Cu3H4O10STe
_cell_length_a  15.9740000000
_cell_length_b  6.3468000000
_cell_length_c  7.2563000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+1/2,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
Cu1  1.0000000000 0.5931100000 0.2500000000 0.3298800000  Biso 1.0 Cu 4 c
H3   1.0000000000 0.4490000000 0.2500000000 0.0030000000  Biso 1.0 H  4 c
H4   1.0000000000 0.4210000000 0.2500000000 0.1610000000  Biso 1.0 H  4 c
O5   1.0000000000 0.6749800000 0.2500000000 0.1346000000  Biso 1.0 O  4 c
O6   1.0000000000 0.1826500000 0.2500000000 0.9060000000  Biso 1.0 O  4 c
O7   1.0000000000 0.5130700000 0.2500000000 0.5338000000  Biso 1.0 O  4 c
O8   1.0000000000 0.3696300000 0.2500000000 0.4288000000  Biso 1.0 O  4 c
O9   1.0000000000 0.4660000000 0.2500000000 0.1061000000  Biso 1.0 O  4 c
S12  1.0000000000 0.4244400000 0.2500000000 0.5890100000  Biso 1.0 S  4 c
Te13 1.0000000000 0.1372100000 0.2500000000 0.6467300000  Biso 1.0 Te 4 c
Cu2  1.0000000000 0.2515600000 0.5029300000 0.8832700000  Biso 1.0 Cu 8 d
O10  1.0000000000 0.2093000000 0.4893000000 0.6333200000  Biso 1.0 O  8 d
O11  1.0000000000 0.5917200000 0.5649000000 0.2921000000  Biso 1.0 O  8 d
