# 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:  CrTe3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB3_mP32_14_2e_6e-002

# Last updated on 2024/08/10

data_CrTe3
_pd_phase_name CrTe3
_cell_length_a   7.8881200000
_cell_length_b  11.2223300000
_cell_length_c  11.5504300000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  118.4802000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Cr1 1.0000000000  0.0102000000  0.0018100000  0.6723200000  Biso 1.0 Cr 4 e
Cr2 1.0000000000 -0.0218000000  0.2764100000  0.4897200000  Biso 1.0 Cr 4 e
Te3 1.0000000000  0.7735100000 -0.0934300000  0.4264900000  Biso 1.0 Te 4 e
Te4 1.0000000000  0.2062100000  0.1178600000  0.8982100000  Biso 1.0 Te 4 e
Te5 1.0000000000  0.6994900000  0.0575600000 -0.0994100000  Biso 1.0 Te 4 e
Te6 1.0000000000  0.7293100000  0.3276600000  0.0668900000  Biso 1.0 Te 4 e
Te7 1.0000000000  0.2728100000  0.6739700000  0.2465700000  Biso 1.0 Te 4 e
Te8 1.0000000000  0.2047900000  0.1151600000  0.2353700000  Biso 1.0 Te 4 e
