data_[Ni2Te2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8653]
_cell_length_b [3.0084]
_cell_length_c [3.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiTeSe]
_chemical_formula_sum '[Ni2 Te2 Se2]'
_cell_volume [135.0222]
_cell_formula_units_Z [2]
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
[
  Ni  Ni0  2  0.0273  0.0000  0.8478  1
  Te  Te1  2  0.3660  0.0000  0.7677  1
  Se  Se2  2  0.1067  0.5000  0.3845  1
]