data_[Mg1Sc2Co1]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1675]
_cell_length_b [3.1675]
_cell_length_c [7.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgSc2Co]
_chemical_formula_sum '[Mg1 Sc2 Co1]'
_cell_volume [77.7042]
_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  0.5000  0.5000  0.6957  1
  Sc  Sc1  1  0.0000  0.0000  0.9959  1
  Sc  Sc2  1  0.5000  0.5000  0.3163  1
  Co  Co3  1  0.0000  0.0000  0.4921  1
]