data_[Li2Sc2Ta4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6636]
_cell_length_b [2.8610]
_cell_length_c [5.5988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiScTa2]
_chemical_formula_sum '[Li2 Sc2 Ta4]'
_cell_volume [154.0036]
_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
[
  Li  Li0  2  0.0047  0.5000  0.4989  1
  Sc  Sc1  2  0.2494  0.5000  0.2556  1
  Ta  Ta2  2  0.2519  0.0000  0.7829  1
  Ta  Ta3  2  0.4940  0.5000  0.9626  1
]