data_[Mg3Tl4In1]
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 [Pmm2]
_cell_length_a [3.5014]
_cell_length_b [5.0162]
_cell_length_c [12.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg3Tl4In]
_chemical_formula_sum '[Mg3 Tl4 In1]'
_cell_volume [215.5931]
_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  0.0000  0.0000  0.4213  1.0
  Mg  Mg1  1  0.0000  0.5000  0.5830  1.0
  Mg  Mg2  1  0.5000  0.0000  0.9162  1.0
  Tl  Tl3  1  0.0000  0.0000  0.1667  1.0
  Tl  Tl4  1  0.0000  0.5000  0.8362  1.0
  Tl  Tl5  1  0.5000  0.0000  0.6489  1.0
  Tl  Tl6  1  0.5000  0.5000  0.3550  1.0
  In  In7  1  0.5000  0.5000  0.0728  1.0
]