data_[Er3Lu1C2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Lu  1.2700  1.7500  1.0010
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.7085]
_cell_length_b [3.7085]
_cell_length_c [13.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Er3Lu(CSe)2]
_chemical_formula_sum '[Er3 Lu1 C2 Se2]'
_cell_volume [155.8716]
_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
[
  Er  Er0  1  0.0000  0.0000  0.3995  1
  Er  Er1  1  0.3333  0.6667  0.5999  1
  Er  Er2  1  0.3333  0.6667  0.9018  1
  Lu  Lu3  1  0.0000  0.0000  0.0994  1
  Se  Se4  1  0.0000  0.0000  0.7505  1
  Se  Se5  1  0.3333  0.6667  0.2473  1
  C  C6  1  0.6667  0.3333  0.0019  1
  C  C7  1  0.6667  0.3333  0.4996  1
]