# 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:  CrHO2 guyanaite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_oP8_31_a_a_2a-001

# Last updated on 2024/08/01

data_Cr2H2O4
_pd_phase_name Cr2H2O4
_cell_length_a  2.9567000000
_cell_length_b  4.2972000000
_cell_length_c  4.8623000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
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+1/2,-y,z+1/2
  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
Cr1 1.0000000000 0.0000000000 0.2560000000 0.0000000000  Biso 1.0 Cr 2 a
H2 1.0000000000 0.0000000000 0.2110000000 0.4725000000  Biso 1.0 H 2 a
O3 1.0000000000 -0.0000000000 0.4690000000 0.6360000000  Biso 1.0 O 2 a
O4 1.0000000000 0.0000000000 0.0030000000 0.3330000000  Biso 1.0 O 2 a
