data_Ca2BeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   139.61
_cell_angle_beta   124.27
_cell_angle_gamma   71.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeB
_chemical_formula_sum   'Ca2 Be1 B1'
_cell_volume   73.57
_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  0.0  0.43  0.96  1.0
  Ca  Ca3  1  0.0  0.0  0.42  1.0
  Be  Be1  1  0.0  0.0  0.53  1.0
  B  B0  1  0.0  0.43  0.77  1.0

data_Ca2BeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.85
_cell_length_c   5.19
_cell_angle_alpha   117.87
_cell_angle_beta   110.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BeB
_chemical_formula_sum   'Ca2 Be1 B1'
_cell_volume   73.57
_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  0.04  0.47  0.47  1.0
  Ca  Ca1  1  0.58  0.58  0.58  1.0
  Be  Be2  1  0.47  0.47  0.47  1.0
  B  B3  1  0.23  0.66  0.66  1.0

Ca Ca Be B