# 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:  CH3LaO7S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3CD7E_tP52_78_a_3a_a_7a_a-001

# Last updated on 2024/08/01

data_C4H12La4O28S4
_pd_phase_name C4H12La4O28S4
_cell_length_a  6.9992000000
_cell_length_b  6.9992000000
_cell_length_c  11.8201000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{3}'
_symmetry_Int_Tables_Number  78
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y,x,z+3/4
  4  y,-x,z+1/4
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 0.6525000000 0.4071000000 0.2216000000  Biso 1.0 C 4 a
H2 1.0000000000 0.6730000000 0.4570000000 0.2950000000  Biso 1.0 H 4 a
H3 1.0000000000 0.9550000000 0.1370000000 0.4460000000  Biso 1.0 H 4 a
H4 1.0000000000 0.9110000000 0.3080000000 0.4820000000  Biso 1.0 H 4 a
La5 1.0000000000 0.1440300000 0.3921300000 0.2586500000  Biso 1.0 La 4 a
O10 1.0000000000 0.1702000000 0.3663000000 0.0480000000  Biso 1.0 O 4 a
O11 1.0000000000 0.4901000000 0.3565000000 0.1852000000  Biso 1.0 O 4 a
O12 1.0000000000 0.9377000000 0.2536000000 0.4151000000  Biso 1.0 O 4 a
O6 1.0000000000 0.0419000000 0.3727000000 0.8601000000  Biso 1.0 O 4 a
O7 1.0000000000 0.9640000000 0.1131000000 0.9830500000  Biso 1.0 O 4 a
O8 1.0000000000 0.8041000000 0.3632000000 0.1725000000  Biso 1.0 O 4 a
O9 1.0000000000 0.1504000000 0.7161000000 0.1584000000  Biso 1.0 O 4 a
S13 1.0000000000 0.1147900000 0.2502400000 0.9502500000  Biso 1.0 S 4 a
