data_[Mg1Tl2In1]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5294]
_cell_length_b [5.2616]
_cell_length_c [6.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgTl2In]
_chemical_formula_sum '[Mg1 Tl2 In1]'
_cell_volume [112.9346]
_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  0.7427  0.5000  0.2576  1.0
  Tl  Tl1  1  0.2732  0.5000  0.7452  1.0
  Tl  Tl2  1  0.9530  0.0000  0.0091  1.0
  In  In3  1  0.5311  0.0000  0.4881  1.0
]