data_CaBeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   121.8
_cell_angle_beta   121.8
_cell_angle_gamma   86.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeCu2
_chemical_formula_sum   'Ca1 Be1 Cu2'
_cell_volume   63.8
_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  0.0  0.0  0.29  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.2  0.64  1.0
  Cu  Cu3  1  0.2  0.0  0.64  1.0

data_CaBeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   133.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaBeCu2
_chemical_formula_sum   'Ca2 Be2 Cu4'
_cell_volume   127.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.21  0.5  0.71  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  4  0.46  0.1  0.56  1.0

Ca Be Cu Cu