# 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:  InNbS2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_hP4_187_a_b_h-001

# Last updated on 2024/07/31

data_ABC2_hP4_187_a_b_h-001
_pd_phase_name ABC2_hP4_187_a_b_h-001
_cell_length_a  3.3400000000
_cell_length_b  3.3400000000
_cell_length_c  8.1600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6m2'
_symmetry_Int_Tables_Number  187
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  x,y,-z
  5  -y,x-y,-z
  6  -x+y,-x,-z
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  -y,-x,-z
  11  -x+y,y,-z
  12  x,x-y,-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
In1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 In 1 a
Nb2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Nb 1 b
S3  1.0000000000 0.3333333333 0.6666666667 0.3200000000  Biso 1.0 S  2 h
