data_[Ca2Be4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6373]
_cell_length_b [3.6289]
_cell_length_c [5.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaBe2Se]
_chemical_formula_sum '[Ca2 Be4 Se2]'
_cell_volume [150.1423]
_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
[
  Ca  Ca0  2  0.4580  0.0000  0.4700  1
  Be  Be1  2  0.0657  0.0000  0.1219  1
  Be  Be2  2  0.2674  0.5000  0.0876  1
  Se  Se3  2  0.2089  0.0000  0.8205  1
]