# 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:  NiSe5Ta2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5C2_mC32_15_e_e2f_f-001

# Last updated on 2024/08/01

data_Ni4Se20Ta8
_pd_phase_name Ni4Se20Ta8
_cell_length_a  3.4960000000
_cell_length_b  12.8290000000
_cell_length_c  15.6410000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.5300000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-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
Ni1 1.0000000000 0.0000000000 0.7011300000 0.2500000000  Biso 1.0 Ni 4 e
Se2 1.0000000000 -0.0000000000 0.3271400000 0.2500000000  Biso 1.0 Se 4 e
Se3 1.0000000000 0.0053000000 0.5803900000 0.1379800000  Biso 1.0 Se 8 f
Se4 1.0000000000 0.4948700000 0.6456500000 0.9508700000  Biso 1.0 Se 8 f
Ta5 1.0000000000 0.4920700000 0.7213500000 0.1104400000  Biso 1.0 Ta 8 f
