data_Ca2BeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   7.72
_cell_angle_alpha   104.62
_cell_angle_beta   104.62
_cell_angle_gamma   59.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSe
_chemical_formula_sum   'Ca2 Be1 Se1'
_cell_volume   106.8
_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  0.1  0.0  0.43  1.0
  Ca  Ca2  1  0.8  0.0  0.95  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.45  0.0  0.69  1.0

data_Ca2BeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.1
_cell_length_c   7.72
_cell_angle_alpha   104.62
_cell_angle_beta   90.0
_cell_angle_gamma   119.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSe
_chemical_formula_sum   'Ca2 Be1 Se1'
_cell_volume   106.8
_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  0.2  0.05  1.0
  Ca  Ca1  1  0.0  0.9  0.57  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.55  0.31  1.0

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