# 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:  C4CaH8O7

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC8D7_oP80_19_4a_a_8a_7a-001

# Last updated on 2024/08/01

data_C16Ca4H32O28
_pd_phase_name C16Ca4H32O28
_cell_length_a  6.7280000000
_cell_length_b  8.4480000000
_cell_length_c  13.4130000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  19
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
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 0.1949000000 0.1842000000 0.3001000000  Biso 1.0 C 4 a
C2 1.0000000000 0.0327000000 0.3201000000 0.8686000000  Biso 1.0 C 4 a
C3 1.0000000000 0.3014000000 0.0410000000 0.2554000000  Biso 1.0 C 4 a
C4 1.0000000000 0.0103000000 0.4238000000 0.7775000000  Biso 1.0 C 4 a
Ca5 1.0000000000 0.0424000000 0.1887000000 0.0727000000  Biso 1.0 Ca 4 a
H10 1.0000000000 0.4001000000 0.1079000000 0.7018000000  Biso 1.0 H 4 a
H11 1.0000000000 0.1938000000 0.0443000000 0.8182000000  Biso 1.0 H 4 a
H12 1.0000000000 0.0964000000 0.3755000000 0.7152000000  Biso 1.0 H 4 a
H13 1.0000000000 0.4073000000 0.4633000000 0.2886000000  Biso 1.0 H 4 a
H6 1.0000000000 0.2937000000 0.4919000000 0.5520000000  Biso 1.0 H 4 a
H7 1.0000000000 0.4454000000 0.4848000000 0.6470000000  Biso 1.0 H 4 a
H8 1.0000000000 0.1181000000 0.3569000000 0.4609000000  Biso 1.0 H 4 a
H9 1.0000000000 0.4378000000 0.1241000000 0.4565000000  Biso 1.0 H 4 a
O14 1.0000000000 0.3093000000 0.0243000000 0.6739000000  Biso 1.0 O 4 a
O15 1.0000000000 0.2475000000 0.2266000000 0.3857000000  Biso 1.0 O 4 a
O16 1.0000000000 0.0734000000 0.4763000000 0.0772000000  Biso 1.0 O 4 a
O17 1.0000000000 0.3846000000 0.2343000000 0.0882000000  Biso 1.0 O 4 a
O18 1.0000000000 0.0439000000 0.4316000000 0.5041000000  Biso 1.0 O 4 a
O19 1.0000000000 0.0599000000 0.2474000000 0.2510000000  Biso 1.0 O 4 a
O20 1.0000000000 0.2039000000 0.2889000000 0.8991000000  Biso 1.0 O 4 a
