
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  'New structure'
_cell_length_a                         4.754200
_cell_length_b                         10.196700
_cell_length_c                         5.980800
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      90.000000
_cell_volume                           289.932155
_space_group_name_H-M_alt              'P b n m'
_space_group_IT_number                 62

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   'x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, z'
   '-x, -y, z+1/2'
   'x, y, -z+1/2'
   '-x+1/2, y+1/2, -z+1/2'
   '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
   Mg5        1.0     0.000000     0.000000     0.000000    Biso  1.697000 Mg
   Si         1.0     0.0728(2)    0.40559(10)  0.250000    Biso  1.553000 Si
   Mg4        1.0     0.5092(3)    0.22219(11)  0.250000    Biso  1.802000 Mg
   O1         1.0     0.7326(4)    0.4075(3)    0.250000    Biso  1.456000 O
   O2         1.0     0.2791(4)    0.0550(3)    0.250000    Biso  1.299000 O
   O3         1.0     0.2214(3)    0.33661(16)  0.0319(3)   Biso  1.272000 O

