data_[Lu3Ti1C2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5567]
_cell_length_b [3.5567]
_cell_length_c [12.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Lu3Ti(CSe)2]
_chemical_formula_sum '[Lu3 Ti1 C2 Se2]'
_cell_volume [138.2307]
_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
[
  Lu  Lu0  1  0.0000  0.0000  0.6061  1
  Lu  Lu1  1  0.6667  0.3333  0.0894  1
  Lu  Lu2  1  0.6667  0.3333  0.4013  1
  Ti  Ti3  1  0.0000  0.0000  0.9023  1
  Se  Se4  1  0.0000  0.0000  0.2444  1
  C  C5  1  0.3333  0.6667  0.5051  1
  C  C6  1  0.3333  0.6667  0.9843  1
  Se  Se7  1  0.6667  0.3333  0.7671  1
]