data_[Mg2Sc6O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5752]
_cell_length_b [5.7114]
_cell_length_c [6.4459]
_cell_angle_alpha [69.5970]
_cell_angle_beta [87.2193]
_cell_angle_gamma [78.3329]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgSc3O]
_chemical_formula_sum '[Mg2 Sc6 O2]'
_cell_volume [188.3464]
_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  0.2639  0.3673  0.6106  1.0
  Mg  Mg1  1  0.5150  0.8468  0.4884  1.0
  Sc  Sc2  1  0.0063  0.8407  0.2319  1.0
  Sc  Sc3  1  0.0247  0.8732  0.7454  1.0
  Sc  Sc4  1  0.2446  0.3336  0.1136  1.0
  Sc  Sc5  1  0.5213  0.8614  0.9812  1.0
  Sc  Sc6  1  0.7416  0.3514  0.3545  1.0
  Sc  Sc7  1  0.7867  0.3687  0.8695  1.0
  O  O8  1  0.1550  0.0956  0.9297  1.0
  O  O9  1  0.8863  0.6097  0.0510  1.0
]