data_Ca2BeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   7.0
_cell_angle_alpha   101.41
_cell_angle_beta   101.41
_cell_angle_gamma   46.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSb
_chemical_formula_sum   'Ca2 Be1 Sb1'
_cell_volume   115.55
_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  0.2  1.0
  Ca  Ca2  1  0.32  0.0  0.64  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.71  0.0  0.42  1.0

data_Ca2BeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.85
_cell_length_c   7.0
_cell_angle_alpha   101.41
_cell_angle_beta   90.0
_cell_angle_gamma   113.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeSb
_chemical_formula_sum   'Ca2 Be1 Sb1'
_cell_volume   115.55
_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  0.68  0.36  1.0
  Ca  Ca1  1  0.0  0.9  0.8  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.29  0.58  1.0

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