data_[Zr2Sc1Nb1C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6659]
_cell_length_b [3.2873]
_cell_length_c [5.6902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr2ScNbC4]
_chemical_formula_sum '[Zr2 Sc1 Nb1 C4]'
_cell_volume [100.0546]
_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
[
  Zr  Zr0  1  0.5000  0.0000  0.5000  1.0
  Zr  Zr1  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc2  1  0.0000  0.5000  0.5000  1.0
  Nb  Nb3  1  0.0000  0.0000  0.0000  1.0
  C  C4  2  0.2414  0.5000  0.2425  1.0
  C  C5  2  0.2456  0.0000  0.7561  1.0
]