data_[Mg4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4554]
_cell_length_b [11.1805]
_cell_length_c [7.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgPSe3]
_chemical_formula_sum '[Mg4 P4 Se12]'
_cell_volume [547.4988]
_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  0.0000  0.3331  0.0000  1.0
  P  P1  4  0.0479  0.0000  0.1476  1.0
  Se  Se2  8  0.2391  0.1650  0.2288  1.0
  Se  Se3  4  0.2441  0.5000  0.2283  1.0
]