data_CaBeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   3.92
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   109.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeSe2
_chemical_formula_sum   'Ca1 Be1 Se2'
_cell_volume   96.61
_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  Ca1  1  0.85  0.96  0.13  1.0
  Be  Be0  1  0.77  0.0  0.93  1.0
  Se  Se2  1  0.73  0.0  0.79  1.0
  Se  Se3  1  0.85  0.96  0.9  1.0

data_CaBeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.22
_cell_length_c   6.17
_cell_angle_alpha   109.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeSe2
_chemical_formula_sum   'Ca1 Be1 Se2'
_cell_volume   96.61
_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  0.04  0.15  0.87  1.0
  Be  Be1  1  0.0  0.23  0.07  1.0
  Se  Se2  1  0.0  0.27  0.21  1.0
  Se  Se3  1  0.04  0.15  0.1  1.0

Ca Be Se Se
Ca Be Se Se 0 1 o + - 1 3 o - o 1 2 o o o 2 3 o - o 