data_MgCl2-beta
_audit_creation_date              2026-07-31
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-3M1'
_symmetry_Int_Tables_number       164
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  y,x,-z
  x-y,-y,-z
  -x,-x+y,-z
  -x,-y,-z
  y,-x+y,-z
  x-y,x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
_cell_length_a                    3.6410
_cell_length_b                    3.6410
_cell_length_c                    5.9270
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mg1    Mg    0.00000   0.00000   0.00000   0.00000  Uiso   1.00
Cl2    Cl    0.33333   0.66667   0.23000   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Mg1    Cl2     2.505   .     S
Mg1    Cl2     2.505   1_445 S
Mg1    Cl2     2.505   1_545 S
Mg1    Cl2     2.505   4     S
Mg1    Cl2     2.505   4_445 S
Mg1    Cl2     2.505   4_455 S
Cl2    Mg1     2.505   1_665 S
Cl2    Mg1     2.505   1_565 S
