# 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:  Cr5Se8Tl

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B8C_mC28_12_a2i_4i_c-001

# Last updated on 2024/08/01

data_Cr10Se16Tl2
_pd_phase_name Cr10Se16Tl2
_cell_length_a  22.3951100000
_cell_length_b  3.6115000000
_cell_length_c  18.5896100000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  157.0970400000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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
Cr1 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Cr 2 a
Tl8 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Tl 2 c
Cr2 1.0000000000 0.6749200000 -0.0000000000 0.3323700000  Biso 1.0 Cr 4 i
Cr3 1.0000000000 0.6295200000 0.0000000000 0.9246000000  Biso 1.0 Cr 4 i
Se4 1.0000000000 0.4120800000 -0.0000000000 0.9857700000  Biso 1.0 Se 4 i
Se5 1.0000000000 0.9180400000 -0.0000000000 0.6783800000  Biso 1.0 Se 4 i
Se6 1.0000000000 0.3253000000 -0.0000000000 0.1572300000  Biso 1.0 Se 4 i
Se7 1.0000000000 0.2639500000 0.0000000000 0.3492100000  Biso 1.0 Se 4 i
