data_[Mg2Sc6C2]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7114]
_cell_length_b [5.7922]
_cell_length_c [6.6138]
_cell_angle_alpha [71.5199]
_cell_angle_beta [88.1687]
_cell_angle_gamma [78.4187]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgSc3C]
_chemical_formula_sum '[Mg2 Sc6 C2]'
_cell_volume [203.1718]
_cell_formula_units_Z [2]
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  0.0757  0.3764  0.1384  1.0
  Mg  Mg1  1  0.3360  0.8930  0.0025  1.0
  Sc  Sc2  1  0.0854  0.3725  0.6442  1.0
  Sc  Sc3  1  0.3596  0.9069  0.5046  1.0
  Sc  Sc4  1  0.5742  0.3723  0.8733  1.0
  Sc  Sc5  1  0.5806  0.4016  0.3936  1.0
  Sc  Sc6  1  0.8237  0.8642  0.7562  1.0
  Sc  Sc7  1  0.8596  0.8605  0.2780  1.0
  C  C8  1  0.4644  0.1423  0.6900  1.0
  C  C9  1  0.7123  0.6332  0.5728  1.0
]