data_[Ca2Mg2Tl4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.9741]
_cell_length_b [10.2296]
_cell_length_c [7.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaMg(TlBi)2]
_chemical_formula_sum '[Ca2 Mg2 Tl4 Bi4]'
_cell_volume [392.1920]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.0000  0.4552  0.4952  1.0
  Mg  Mg1  2  0.5000  0.3270  0.1566  1.0
  Tl  Tl2  2  0.0000  0.1614  0.8359  1.0
  Tl  Tl3  2  0.5000  0.0940  0.5303  1.0
  Bi  Bi4  2  0.0000  0.1885  0.2565  1.0
  Bi  Bi5  2  0.5000  0.3891  0.7711  1.0
]