data_[Sr1Mg1Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6767]
_cell_length_b [3.6767]
_cell_length_c [8.4744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrMgCl2]
_chemical_formula_sum '[Sr1 Mg1 Cl2]'
_cell_volume [114.5608]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Sr  Sr0  1  0.5000  0.5000  0.7758  1
  Mg  Mg1  1  0.0000  0.0000  0.4530  1
  Cl  Cl2  1  0.0000  0.0000  0.9495  1
  Cl  Cl3  1  0.5000  0.5000  0.3218  1
]