data_[Mg4Se4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7223]
_cell_length_b [3.6643]
_cell_length_c [15.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSeCl]
_chemical_formula_sum '[Mg4 Se4 Cl4]'
_cell_volume [313.9093]
_cell_formula_units_Z [4]
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  4  0.0458  0.0000  0.2313  1
  Se  Se1  4  0.2334  0.0000  0.6440  1
  Cl  Cl2  4  0.1592  0.5000  0.8649  1
]