data_Mg2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.45
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   95.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaTl
_chemical_formula_sum   'Mg2 Ta1 Tl1'
_cell_volume   84.03
_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  0.04  0.23  0.67  1.0
  Mg  Mg1  1  0.54  0.23  0.39  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.73  0.0  0.03  1.0

data_Mg2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.45
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   95.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaTl
_chemical_formula_sum   'Mg2 Ta1 Tl1'
_cell_volume   84.03
_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  0.04  0.23  0.67  1.0
  Mg  Mg1  1  0.54  0.23  0.39  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.73  0.0  0.03  1.0

Mg Mg Ta Tl
Mg Mg Ta Tl 0 2 o o + 0 3 - o + 0 1 - o o 0 1 o o o 1 3 o o o 2 3 - o o 