data_CaBe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.48
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   93.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Se
_chemical_formula_sum   'Ca1 Be2 Se1'
_cell_volume   71.81
_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  Ca2  1  0.51  0.0  0.88  1.0
  Be  Be0  1  0.49  0.0  0.52  1.0
  Be  Be1  1  0.51  0.74  0.07  1.0
  Se  Se3  1  0.25  0.74  0.2  1.0

data_CaBe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.51
_cell_length_c   5.88
_cell_angle_alpha   93.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Se
_chemical_formula_sum   'Ca1 Be2 Se1'
_cell_volume   71.81
_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  0.0  0.49  0.12  1.0
  Be  Be1  1  0.0  0.51  0.48  1.0
  Be  Be2  1  0.26  0.49  0.93  1.0
  Se  Se3  1  0.26  0.75  0.8  1.0

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