data_[Zr2Sc2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0160]
_cell_length_b [3.4356]
_cell_length_c [4.6597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrScSe2]
_chemical_formula_sum '[Zr2 Sc2 Se4]'
_cell_volume [159.6794]
_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
[
  Zr  Zr0  2  0.0099  0.5000  0.5957  1
  Sc  Sc1  2  0.2410  0.5000  0.1510  1
  Se  Se2  2  0.0131  0.0000  0.1034  1
  Se  Se3  2  0.2360  0.0000  0.6500  1
]