# 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:  CsMo2O8Pr

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2C8D_oP24_49_e_q_2qr_f-001

# Last updated on 2024/08/01

data_Cs2Mo4O16Pr2
_pd_phase_name Cs2Mo4O16Pr2
_cell_length_a  9.5600000000
_cell_length_b  5.1400000000
_cell_length_c  8.2600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pccm'
_symmetry_Int_Tables_Number  49
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z+1/2
  4  x,-y,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z+1/2
  8  -x,y,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
Cs1 1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Cs 2 e
Pr6 1.0000000000 0.5000000000 0.0000000000 0.2500000000  Biso 1.0 Pr 2 f
Mo2 1.0000000000 0.7004000000 0.5184000000 0.0000000000  Biso 1.0 Mo 4 q
O3 1.0000000000 0.5697000000 0.2580000000 0.0000000000  Biso 1.0 O 4 q
O4 1.0000000000 0.8693000000 0.3652000000 0.0000000000  Biso 1.0 O 4 q
O5 1.0000000000 0.6943000000 0.7383000000 0.1714000000  Biso 1.0 O 8 r
