data_[Mg1Sc4C2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.4245]
_cell_length_b [3.4245]
_cell_length_c [14.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MgSc4C2Se]
_chemical_formula_sum '[Mg1 Sc4 C2 Se1]'
_cell_volume [145.4322]
_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  0.3333  0.6667  0.0000  1
  Sc  Sc1  2  0.3333  0.6667  0.3685  1
  Sc  Sc2  2  0.6667  0.3333  0.1992  1
  C  C3  2  0.0000  0.0000  0.2803  1
  Se  Se4  1  0.6667  0.3333  0.5000  1
]