data_[Ti2Be6As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.2802]
_cell_length_b [4.8659]
_cell_length_c [6.9482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ti(BeAs)3]
_chemical_formula_sum '[Ti2 Be6 As6]'
_cell_volume [685.6473]
_cell_formula_units_Z [2]
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  0.3503  0.9594  1
  Be  Be1  4  0.0891  0.4705  0.7064  1
  Be  Be2  2  0.0000  0.1865  0.2992  1
  As  As3  4  0.1302  0.2934  0.9720  1
  As  As4  2  0.0000  0.1613  0.6091  1
]