data_[Cr2Ni1Te1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3570]
_cell_length_b [3.3570]
_cell_length_c [5.4515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cr2NiTe]
_chemical_formula_sum '[Cr2 Ni1 Te1]'
_cell_volume [61.4365]
_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  1  0.0000  0.0000  0.0356  1
  Cr  Cr1  1  0.5000  0.5000  0.2370  1
  Ni  Ni2  1  0.0000  0.0000  0.4973  1
  Te  Te3  1  0.5000  0.5000  0.7302  1
]