data_[Zr2Tl1P1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3045]
_cell_length_b [4.8461]
_cell_length_c [5.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr2TlP]
_chemical_formula_sum '[Zr2 Tl1 P1]'
_cell_volume [86.4697]
_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
[
  Zr  Zr0  1  0.7618  0.5000  0.3629  1
  Zr  Zr1  1  0.9045  0.0000  0.9405  1
  Tl  Tl2  1  0.3657  0.5000  0.8327  1
  P  P3  1  0.4680  0.0000  0.3639  1
]