data_[Ba1Mn2Tl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.4709]
_cell_length_b [4.7919]
_cell_length_c [6.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaMn2Tl]
_chemical_formula_sum '[Ba1 Mn2 Tl1]'
_cell_volume [111.1084]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.5000  1
  Mn  Mn1  2  0.3055  0.0000  0.1669  1
  Tl  Tl2  1  0.5000  0.5000  0.0000  1
]