pseudocubic_HPbI3.cif

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'MA-Pb-I                               '
_cell_length_a                         6.05392
_cell_length_b                         6.05754
_cell_length_c                         6.05235
_cell_angle_alpha                      90.60904
_cell_angle_beta                       89.44993
_cell_angle_gamma                      89.40659
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   '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
H1	1	0.500000	0.500000	0.500000	Biso	1	H
Pb1	1	0.000292	0.999705	0.000172	Biso	1	Pb
I1	1	0.000387	0.999611	0.500044	Biso	1	I
I2	1	0.000908	0.499565	0.000737	Biso	1	I
I3	1	0.500424	0.999088	0.00066	Biso	1	I