data_[Be2Ni1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2862]
_cell_length_b [3.6009]
_cell_length_c [18.5169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Be2NiSe3]
_chemical_formula_sum '[Be2 Ni1 Se3]'
_cell_volume [419.1488]
_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
[
  Be  Be0  1  0.4418  0.5000  0.4594  1
  Be  Be1  1  0.9245  0.0000  0.4824  1
  Ni  Ni2  1  0.7662  0.5000  0.5501  1
  Se  Se3  1  0.2705  0.0000  0.4691  1
  Se  Se4  1  0.7739  0.5000  0.4245  1
  Se  Se5  1  0.8599  0.0000  0.6144  1
]