data_[Zr8As2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6381]
_cell_length_b [3.8239]
_cell_length_c [7.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4AsSe5]
_chemical_formula_sum '[Zr8 As2 Se10]'
_cell_volume [482.6401]
_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  4  0.0016  0.0000  0.2415  1.0
  Zr  Zr1  4  0.1659  0.5000  0.0764  1.0
  As  As2  2  0.0000  0.5000  0.0000  1.0
  Se  Se3  4  0.1660  0.0000  0.3255  1.0
  Se  Se4  4  0.1689  0.0000  0.8172  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
]