data_[Ti2Be1V1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0466]
_cell_length_b [3.0466]
_cell_length_c [6.0636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti2BeV]
_chemical_formula_sum '[Ti2 Be1 V1]'
_cell_volume [56.2807]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.2390  1
  Be  Be1  1  0.5000  0.5000  0.0000  1
  V  V2  1  0.5000  0.5000  0.5000  1
]