# 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:  Cr7Se8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B8_mC30_12_aehi_2ij-001

# Last updated on 2024/08/01

data_Cr14Se16
_pd_phase_name Cr14Se16
_cell_length_a  12.6700000000
_cell_length_b  7.3700000000
_cell_length_c  8.7904000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  137.0520000000
_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
Cr2 1.0000000000 0.2500000000 0.2500000000 0.0000000000  Biso 1.0 Cr 4 e
Cr3 1.0000000000 0.0000000000 0.2440000000 0.5000000000  Biso 1.0 Cr 4 h
Cr4 1.0000000000 0.2620000000 0.0000000000 0.5360000000  Biso 1.0 Cr 4 i
Se5 1.0000000000 0.7950000000 -0.0000000000 0.2440000000  Biso 1.0 Se 4 i
Se6 1.0000000000 0.2950000000 0.0000000000 0.2520000000  Biso 1.0 Se 4 i
Se7 1.0000000000 0.5530000000 0.7490000000 0.2620000000  Biso 1.0 Se 8 j
