data_[Nd3Ni1C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8768]
_cell_length_b [4.1047]
_cell_length_c [8.1775]
_cell_angle_alpha [95.1216]
_cell_angle_beta [92.1400]
_cell_angle_gamma [93.9598]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd3NiC4]
_chemical_formula_sum '[Nd3 Ni1 C4]'
_cell_volume [129.1774]
_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
[
  Nd  Nd0  2  0.2806  0.7655  0.6467  1.0
  Nd  Nd1  1  0.5000  0.5000  0.0000  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  C  C3  2  0.1024  0.8299  0.1941  1.0
  C  C4  2  0.2283  0.7274  0.3346  1.0
]