# 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:  Ca3UO6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B6C_mP20_4_3a_6a_a-001

# Last updated on 2024/07/30

data_A3B6C_mP20_4_3a_6a_a-001
_pd_phase_name A3B6C_mP20_4_3a_6a_a-001
_cell_length_a  5.7275000000
_cell_length_b  5.9564000000
_cell_length_c  8.2981999973
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.5679999962
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}'
_symmetry_Int_Tables_Number  4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,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
Ca1 1.0000000000 0.7379000000 0.9975000000 0.2512000000  Biso 1.0 Ca 2 a
Ca2 1.0000000000 0.7277000000 0.4223000000 0.9877000000  Biso 1.0 Ca 2 a
Ca3 1.0000000000 0.2468000000 0.0288000000 0.5239000000  Biso 1.0 Ca 2 a
O4  1.0000000000 0.3681000000 0.4100000000 0.4827000000  Biso 1.0 O  2 a
O5  1.0000000000 0.4395000000 0.1618000000 0.8062000000  Biso 1.0 O  2 a
O6  1.0000000000 0.9253000000 0.2744000000 0.6677000000  Biso 1.0 O  2 a
O7  1.0000000000 0.8835000000 0.0484000000 0.9848000000  Biso 1.0 O  2 a
O8  1.0000000000 0.9673000000 0.3053000000 0.3058000000  Biso 1.0 O  2 a
O9  1.0000000000 0.4260000000 0.1963000000 0.1748000000  Biso 1.0 O  2 a
U10 1.0000000000 0.7541000000 0.0000000000 0.7481000000  Biso 1.0 U  2 a
