# 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/AB3C_oP20_62_c_cd_a-001

# Last updated on 2024/07/15

data_AB3C_oP20_62_c_cd_a-001
_pd_phase_name AB3C_oP20_62_c_cd_a-001
_cell_length_a  5.4224000000
_cell_length_b  7.6510000000
_cell_length_c  5.4043000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
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
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -x+1/2,y+1/2,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
Ti1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ti 4 a
Ca2 1.0000000000 0.9877000000 0.2500000000 0.5084000000  Biso 1.0 Ca 4 c
O3 1.0000000000 0.5313000000 0.2500000000 0.4414000000  Biso 1.0 O 4 c
O4 1.0000000000 0.2880000000 0.5370000000 0.2130000000  Biso 1.0 O 8 d
