# 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:  Ca2O4Ru

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C_oP28_61_c_2c_a-001

# Last updated on 2024/08/01

data_Ca2RuO4
_pd_phase_name Ca2O4Ru
_cell_length_a  5.3945000000
_cell_length_b  5.5999000000
_cell_length_c  11.7653000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbca'
_symmetry_Int_Tables_Number  61
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,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
Ru4 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ru 4 a
Ca1 1.0000000000 0.0042000000 0.0559000000 0.3524000000  Biso 1.0 Ca 8 c
O2  1.0000000000 0.1961000000 0.3018000000 0.0264000000  Biso 1.0 O  8 c
O3  1.0000000000 0.0673000000 0.4782000000 0.3355000000  Biso 1.0 O  8 c
