data_[Sr4Ta2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1315]
_cell_length_b [3.5287]
_cell_length_c [5.7750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2TaSe]
_chemical_formula_sum '[Sr4 Ta2 Se2]'
_cell_volume [230.7554]
_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
[
  Sr  Sr0  2  0.2730  0.5000  0.2881  1
  Sr  Sr1  2  0.4625  0.5000  0.9328  1
  Ta  Ta2  2  0.0542  0.5000  0.5130  1
  Se  Se3  2  0.2103  0.0000  0.7661  1
]