data_CaBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   150.19
_cell_angle_beta   128.43
_cell_angle_gamma   60.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Mo
_chemical_formula_sum   'Ca1 Be2 Mo1'
_cell_volume   59.24
_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  0.47  1.0
  Be  Be0  1  0.0  0.0  0.23  1.0
  Be  Be1  1  0.38  0.0  0.98  1.0
  Mo  Mo3  1  0.0  0.33  0.56  1.0

data_CaBe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.66
_cell_length_c   5.35
_cell_angle_alpha   115.79
_cell_angle_beta   104.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Mo
_chemical_formula_sum   'Ca1 Be2 Mo1'
_cell_volume   59.24
_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  0.0  0.47  0.47  1.0
  Be  Be1  1  0.0  0.23  0.23  1.0
  Be  Be2  1  0.0  0.98  0.61  1.0
  Mo  Mo3  1  0.67  0.23  0.23  1.0

Ca Be Be Mo