data_[Ta1Be1Cr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9062]
_cell_length_b [2.9062]
_cell_length_c [6.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaBeCr2]
_chemical_formula_sum '[Ta1 Be1 Cr2]'
_cell_volume [50.8780]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.5072  1
  Be  Be1  1  0.5000  0.5000  0.7885  1
  Cr  Cr2  1  0.0000  0.0000  0.9977  1
  Cr  Cr3  1  0.5000  0.5000  0.2066  1
]