data_[Ca1Be1Se2]
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 [Pm]
_cell_length_a [4.3450]
_cell_length_b [3.8578]
_cell_length_c [6.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaBeSe2]
_chemical_formula_sum '[Ca1 Be1 Se2]'
_cell_volume [100.6243]
_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
[
  Ca  Ca0  1  0.4686  0.5000  0.1438  1
  Be  Be1  1  0.1853  0.0000  0.5219  1
  Se  Se2  1  0.3743  0.5000  0.6528  1
  Se  Se3  1  0.9718  0.0000  0.1815  1
]