data_[Mg4Zr4Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.6216]
_cell_length_b [4.1798]
_cell_length_c [14.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgZrTl]
_chemical_formula_sum '[Mg4 Zr4 Tl4]'
_cell_volume [270.8602]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.1921  1.0
  Mg  Mg1  2  0.0000  0.0000  0.5213  1.0
  Zr  Zr2  2  0.5000  0.0000  0.3597  1.0
  Zr  Zr3  2  0.5000  0.0000  0.6865  1.0
  Tl  Tl4  2  0.0000  0.0000  0.8433  1.0
  Tl  Tl5  2  0.5000  0.0000  0.0285  1.0
]