data_[Cr2As1Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0747]
_cell_length_b [3.0747]
_cell_length_c [7.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cr2AsPb]
_chemical_formula_sum '[Cr2 As1 Pb1]'
_cell_volume [74.0631]
_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
[
  Cr  Cr0  1  0.0000  0.0000  0.0302  1
  Cr  Cr1  1  0.5000  0.5000  0.1782  1
  As  As2  1  0.5000  0.5000  0.8442  1
  Pb  Pb3  1  0.0000  0.0000  0.4473  1
]