data_[Zr1P2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5843]
_cell_length_b [3.4466]
_cell_length_c [7.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZrP2Se]
_chemical_formula_sum '[Zr1 P2 Se1]'
_cell_volume [94.0732]
_cell_formula_units_Z [1]
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  0.9022  0.5000  0.2262  1.0
  P  P1  1  0.2755  0.5000  0.9572  1.0
  P  P2  1  0.8610  0.0000  0.9308  1.0
  Se  Se3  1  0.4613  0.0000  0.3858  1.0
]