data_[Ho1Cu1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0930]
_cell_length_b [4.0930]
_cell_length_c [6.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [HoCuSe2]
_chemical_formula_sum '[Ho1 Cu1 Se2]'
_cell_volume [93.3111]
_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
[
  Ho  Ho0  1  0.0000  0.0000  0.4888  1.0
  Cu  Cu1  1  0.3333  0.6667  0.8719  1.0
  Se  Se2  1  0.3333  0.6667  0.2530  1.0
  Se  Se3  1  0.6667  0.3333  0.7603  1.0
]