data_[Mg1Tl2Cr1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3884]
_cell_length_b [3.3884]
_cell_length_c [8.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgTl2Cr]
_chemical_formula_sum '[Mg1 Tl2 Cr1]'
_cell_volume [96.5226]
_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
[
  Mg  Mg0  1  0.5000  0.5000  0.7157  1
  Tl  Tl1  1  0.0000  0.0000  0.9820  1
  Tl  Tl2  1  0.5000  0.5000  0.2913  1
  Cr  Cr3  1  0.0000  0.0000  0.5110  1
]