data_[La2Zr2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7371]
_cell_length_b [3.7838]
_cell_length_c [13.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LaZrSe2]
_chemical_formula_sum '[La2 Zr2 Se4]'
_cell_volume [194.5088]
_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
[
  La  La0  2  0.0000  0.5000  0.7930  1
  Zr  Zr1  2  0.0000  0.0000  0.5461  1
  Se  Se2  2  0.0000  0.0000  0.9689  1
  Se  Se3  2  0.0000  0.5000  0.1920  1
]