# 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:  AgCrP2S6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2D6_mP20_13_e_e_g_3g-001

# Last updated on 2024/08/01

data_Ag2Cr2P4S12
_pd_phase_name Ag2Cr2P4S12
_cell_length_a  10.1014900170
_cell_length_b  10.6214000000
_cell_length_c  5.8832000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  140.0799166192
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/c'
_symmetry_Int_Tables_Number  13
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,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
Ag1 1.0000000000 0.0000000000 0.5636000000 0.2500000000  Biso 1.0 Ag 2 e
Cr2 1.0000000000 -0.0000000000 0.9229000000 0.2500000000  Biso 1.0 Cr 2 e
P3 1.0000000000 0.8341000000 0.7534000000 0.5362000000  Biso 1.0 P 4 g
S4 1.0000000000 0.7664000000 0.7691000000 0.7872000000  Biso 1.0 S 4 g
S5 1.0000000000 0.7835000000 0.0767000000 0.7955000000  Biso 1.0 S 4 g
S6 1.0000000000 0.7198000000 0.6053000000 0.2421000000  Biso 1.0 S 4 g
