data_[Mg2Sb1Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2232]
_cell_length_b [3.2232]
_cell_length_c [9.9189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Mg2SbCl]
_chemical_formula_sum '[Mg2 Sb1 Cl1]'
_cell_volume [103.0490]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.9821  1
  Mg  Mg1  1  0.5000  0.5000  0.2274  1
  Sb  Sb2  1  0.0000  0.0000  0.4467  1
  Cl  Cl3  1  0.5000  0.5000  0.8437  1
]