data_[Cr3Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6779]
_cell_length_b [3.6779]
_cell_length_c [12.2343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cr3Se4]
_chemical_formula_sum '[Cr3 Se4]'
_cell_volume [143.3229]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.2405  1.0
  Cr  Cr1  1  0.0000  0.0000  0.5000  1.0
  Se  Se2  2  0.3333  0.6667  0.1363  1.0
  Se  Se3  2  0.3333  0.6667  0.6241  1.0
]