data_Ca3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   9.91
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Be
_chemical_formula_sum   'Ca12 Be4'
_cell_volume   520.89
_cell_formula_units_Z   4
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  Ca4  1  0.3  0.43  0.93  1.0
  Ca  Ca5  1  0.62  0.48  0.29  1.0
  Ca  Ca6  1  0.22  0.43  0.42  1.0
  Ca  Ca7  1  0.53  0.48  0.78  1.0
  Ca  Ca8  1  0.36  0.27  0.44  1.0
  Ca  Ca9  1  0.56  0.65  0.09  1.0
  Ca  Ca10  1  0.27  0.6  0.62  1.0
  Ca  Ca11  1  0.47  0.31  0.27  1.0
  Ca  Ca12  1  0.47  0.65  0.27  1.0
  Ca  Ca13  1  0.27  0.27  0.62  1.0
  Ca  Ca14  1  0.56  0.31  0.09  1.0
  Ca  Ca15  1  0.36  0.6  0.44  1.0
  Be  Be0  1  0.9  0.43  0.69  1.0
  Be  Be1  1  0.85  0.48  0.34  1.0
  Be  Be2  1  0.98  0.43  0.37  1.0
  Be  Be3  1  0.93  0.48  0.02  1.0

data_Ca3Be
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.71
_cell_length_b   7.83
_cell_length_c   9.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Be
_chemical_formula_sum   'Ca12 Be4'
_cell_volume   520.89
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.8  0.98  1.0
  Ca  Ca1  2  0.09  0.94  0.15  1.0
  Ca  Ca2  2  0.09  0.94  0.81  1.0
  Ca  Ca3  2  0.27  0.86  0.81  1.0
  Ca  Ca4  2  0.27  0.86  0.15  1.0
  Ca  Ca5  2  0.42  0.12  0.02  1.0
  Be  Be6  2  0.02  0.57  0.98  1.0
  Be  Be7  2  0.34  0.48  0.98  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Be Be Be Be
Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Be Be Be Be 0 9 o o o 0 6 o o o 0 10 o o + 0 3 o o o 1 10 o o o 1 7 o o o 1 8 o o o 1 5 o o o 1 13 o o o 2 14 - o o 2 9 o o o 2 4 o o o 2 11 o o o 2 6 o o o 3 6 o o o 3 10 o o + 3 5 o o + 4 9 o o o 4 7 o o o 5 8 o o o 6 11 o o o 7 10 o o o 8 11 o o o 12 13 o o o 12 14 o o o 12 15 o o + 13 14 o o o 13 15 o o o 14 15 o o o 