data_CaBe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   41.85
_cell_angle_beta   41.85
_cell_angle_gamma   41.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Pt
_chemical_formula_sum   'Ca1 Be2 Pt1'
_cell_volume   66.73
_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  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.22  1.0
  Be  Be1  1  0.0  0.0  0.79  1.0
  Pt  Pt3  1  0.0  0.0  0.51  1.0

data_CaBe2Pt
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.8
_cell_length_b   3.92
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   114.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   CaBe2Pt
_chemical_formula_sum   'Ca2 Be4 Pt2'
_cell_volume   133.45
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.0  0.0  1.0
  Be  Be1  4  0.0  0.0  0.22  1.0
  Pt  Pt2  2  0.0  0.0  0.5  1.0

Ca Be Be Pt
Ca Be Be Pt 0 2 o o - 0 1 o o o 1 3 o o o 2 3 o o o 