data_[Mg2Tl6P6]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.9952]
_cell_length_b [6.4870]
_cell_length_c [8.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mg(TlP)3]
_chemical_formula_sum '[Mg2 Tl6 P6]'
_cell_volume [1162.5593]
_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
[
  Mg  Mg0  2  0.5000  0.2911  0.0284  1
  Tl  Tl1  4  0.3751  0.2295  0.3087  1
  Tl  Tl2  2  0.5000  0.2096  0.6523  1
  P  P3  4  0.4062  0.0232  0.0493  1
  P  P4  2  0.5000  0.4532  0.3057  1
]