data_[Mg4Ta2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5592]
_cell_length_b [3.7565]
_cell_length_c [10.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg2TaSe3]
_chemical_formula_sum '[Mg4 Ta2 Se6]'
_cell_volume [286.3185]
_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
[
  Mg  Mg0  2  0.1982  0.7500  0.0191  1
  Mg  Mg1  2  0.3363  0.2500  0.7245  1
  Ta  Ta2  2  0.4099  0.2500  0.4164  1
  Se  Se3  2  0.0777  0.2500  0.8514  1
  Se  Se4  2  0.2277  0.7500  0.5189  1
  Se  Se5  2  0.4322  0.2500  0.1641  1
]