data_[Sr4Tl4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0809]
_cell_length_b [4.2086]
_cell_length_c [5.8068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTlNi]
_chemical_formula_sum '[Sr4 Tl4 Ni4]'
_cell_volume [313.1959]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.1245  0.0000  0.3147  1.0
  Tl  Tl1  4  0.0946  0.5000  0.7962  1.0
  Ni  Ni2  4  0.2227  0.0000  0.8938  1.0
]