data_Ca2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   130.94
_cell_angle_beta   130.94
_cell_angle_gamma   71.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BMo
_chemical_formula_sum   'Ca2 B1 Mo1'
_cell_volume   74.02
_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  0.12  0.0  0.06  1.0
  Ca  Ca2  1  0.0  0.0  0.13  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.12  0.06  1.0

data_Ca2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   5.1
_cell_angle_alpha   114.53
_cell_angle_beta   114.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BMo
_chemical_formula_sum   'Ca2 B1 Mo1'
_cell_volume   74.02
_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  0.06  0.95  0.95  1.0
  Ca  Ca1  1  0.13  0.13  0.13  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.95  0.06  0.95  1.0

Ca Ca B Mo