data_Ca3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.69
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   91.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Be
_chemical_formula_sum   'Ca3 Be1'
_cell_volume   122.5
_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  0.6  0.84  0.42  1.0
  Ca  Ca2  1  0.86  0.0  0.54  1.0
  Ca  Ca3  1  0.78  0.84  0.66  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Ca3Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.69
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   91.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Be
_chemical_formula_sum   'Ca3 Be1'
_cell_volume   122.5
_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  0.6  0.84  0.42  1.0
  Ca  Ca1  1  0.78  0.84  0.66  1.0
  Ca  Ca2  1  0.86  0.0  0.54  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ca Ca Ca Be