data_[Zr2Cu2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4070]
_cell_length_b [3.8538]
_cell_length_c [6.6972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrCuSe2]
_chemical_formula_sum '[Zr2 Cu2 Se4]'
_cell_volume [165.3328]
_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  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  1  0.0000  0.5000  0.5000  1
  Cu  Cu2  2  0.3365  0.5000  0.1667  1
  Se  Se3  2  0.2600  0.5000  0.8208  1
  Se  Se4  2  0.2669  0.0000  0.3618  1
]