data_Ca2BeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   142.59
_cell_angle_beta   142.59
_cell_angle_gamma   53.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSe
_chemical_formula_sum   'Ca2 Be1 Se1'
_cell_volume   99.77
_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  0.08  0.0  0.89  1.0
  Ca  Ca2  1  0.0  0.0  0.78  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.08  0.89  1.0

data_Ca2BeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.48
_cell_angle_alpha   108.7
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSe
_chemical_formula_sum   'Ca2 Be1 Se1'
_cell_volume   99.77
_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  0.11  0.0  0.19  1.0
  Ca  Ca1  1  0.22  0.0  0.22  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.19  0.08  0.19  1.0

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