data_[Pr4Mg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8305]
_cell_length_b [12.5039]
_cell_length_c [6.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrMgSe3]
_chemical_formula_sum '[Pr4 Mg4 Se12]'
_cell_volume [605.1076]
_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
[
  Pr  Pr0  4  0.1938  0.0000  0.3137  1
  Mg  Mg1  4  0.0000  0.3326  0.0000  1
  Se  Se2  8  0.0680  0.1729  0.7831  1
  Se  Se3  4  0.0291  0.5000  0.2514  1
]