# 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:  P12PrRu4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B12C_cP20_195_ag_3e_b-001 

# Last updated on 2025/08/09

data_P12PrRu4
_pd_phase_name P12PrRu4
_cell_length_a  8.0360000000
_cell_length_b  8.0360000000
_cell_length_c  8.0360000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P23'
_symmetry_Int_Tables_Number  195
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  z,x,y
  6  z,-x,-y
  7  -z,-x,y
  8  -z,x,-y
  9  y,z,x
  10  -y,z,-x
  11  y,-z,-x
  12  -y,-z,x
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
Pr1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pr 1 a
Pr2 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Pr 1 b
Ru3 1.0000000000 0.2507000000 0.2507000000 0.2507000000  Biso 1.0 Ru 4 e
Ru4 1.0000000000 0.7493000000 0.7493000000 0.7493000000  Biso 1.0 Ru 4 e
P5  1.0000000000 0.0000000000 0.3577500000 0.1442100000  Biso 1.0 P 12 j
P6  1.0000000000 0.4998000000 0.8583100000 0.6428600000  Biso 1.0 P 12 j
