data_[Ta2Ti4As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.4919]
_cell_length_b [9.8613]
_cell_length_c [6.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TaTi2As3]
_chemical_formula_sum '[Ta2 Ti4 As6]'
_cell_volume [209.8754]
_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
[
  Ta  Ta0  2  0.0000  0.1135  0.0163  1
  Ti  Ti1  2  0.0000  0.2081  0.4922  1
  Ti  Ti2  2  0.5000  0.4705  0.5060  1
  As  As3  2  0.0000  0.3782  0.7987  1
  As  As4  2  0.5000  0.0622  0.6860  1
  As  As5  2  0.5000  0.2859  0.2021  1
]