# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL 
# doi: 10.1016/j.commatsci.2017.01.017 (part 1)
# doi: 10.1016/j.commatsci.2018.10.043 (part 2)
# doi: 10.1016/j.commatsci.2021.110450 (part 3)
# doi: 10.1016/j.commatsci.2024.112988 (part 4)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/beta-CaC2O4

# Last updated on 2025/06/18

data_beta-CaC2O4
_pd_phase_name beta-CaC2O4
_cell_length_a  9.6530000000
_cell_length_b  7.5150000000
_cell_length_c  11.4870700000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  147.0550000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2/m'
_symmetry_Int_Tables_Number  10
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
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
C1  1.0000000000 0.0000000000 0.1034000000 0.0000000000  Biso 1.0 C  2 i
C2  1.0000000000 0.5000000000 0.6037000000 0.0000000000  Biso 1.0 C  2 j
C3  1.0000000000 0.9973000000 0.0000000000 0.5658000000  Biso 1.0 C  2 m
Ca4 1.0000000000 0.5898800000 0.0000000000 0.9101800000  Biso 1.0 Ca 2 m
O5  1.0000000000 0.2163000000 0.0000000000 0.7695000000  Biso 1.0 O  2 m
O6  1.0000000000 0.1487000000 0.0000000000 0.4666000000  Biso 1.0 O  2 m
C7  1.0000000000 0.6342000000 0.5000000000 0.5658000000  Biso 1.0 C  2 n
Ca8 1.0000000000 0.7338100000 0.5000000000 0.9101100000  Biso 1.0 Ca 2 n
O9  1.0000000000 0.7156000000 0.5000000000 0.5335000000  Biso 1.0 O  2 n
O10 1.0000000000 0.8227000000 0.5000000000 0.7695000000  Biso 1.0 O  2 n
O11 1.0000000000 0.5661000000 0.6799000000 0.9525000000  Biso 1.0 O  4 o
O12 1.0000000000 0.1615000000 0.1796000000 0.0479000000  Biso 1.0 O  4 o
