data_[Sc2Cu2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4858]
_cell_length_b [3.7524]
_cell_length_c [5.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ScCuC]
_chemical_formula_sum '[Sc2 Cu2 C2]'
_cell_volume [75.8734]
_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  2  0.0000  0.9735  0.8268  1
  Cu  Cu1  2  0.0000  0.5131  0.1658  1
  C  C2  2  0.0000  0.3404  0.4974  1
]