data_[Mn3Tl1P5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9064]
_cell_length_b [4.9064]
_cell_length_c [7.4918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Mn3TlP5]
_chemical_formula_sum '[Mn3 Tl1 P5]'
_cell_volume [156.1836]
_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
[
  Mn  Mn0  3  0.0000  0.5000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  P  P2  4  0.3333  0.6667  0.2544  1
  P  P3  1  0.0000  0.0000  0.5000  1
]