data_[Sc4Co4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Co  1.8800  1.3500  0.7683
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.4396]
_cell_length_b [6.4396]
_cell_length_c [3.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sc2Co2As]
_chemical_formula_sum '[Sc4 Co4 As2]'
_cell_volume [158.0241]
_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
[
  Sc  Sc0  4  0.1799  0.6799  0.5000  1
  Co  Co1  4  0.1244  0.3756  0.0000  1
  As  As2  2  0.0000  0.0000  0.0000  1
]