data_[Ba1Te2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8509]
_cell_length_b [4.1962]
_cell_length_c [7.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTe2As]
_chemical_formula_sum '[Ba1 Te2 As1]'
_cell_volume [136.1977]
_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  0.5000  0.5000  0.0000  1
  Te  Te1  2  0.1386  0.0000  0.2671  1
  As  As2  1  0.0000  0.5000  0.5000  1
]