data_Ca2SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   5.28
_cell_angle_alpha   114.24
_cell_angle_beta   114.24
_cell_angle_gamma   35.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SbMo
_chemical_formula_sum   'Ca2 Sb1 Mo1'
_cell_volume   104.58
_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  0.18  0.0  0.14  1.0
  Ca  Ca1  1  0.09  0.0  0.46  1.0
  Sb  Sb3  1  0.54  0.0  0.3  1.0
  Mo  Mo2  1  0.36  0.0  0.26  1.0

data_Ca2SbMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.28
_cell_length_c   6.16
_cell_angle_alpha   114.24
_cell_angle_beta   107.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SbMo
_chemical_formula_sum   'Ca2 Sb1 Mo1'
_cell_volume   104.58
_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  0.14  0.18  1.0
  Ca  Ca1  1  0.0  0.46  0.09  1.0
  Sb  Sb2  1  0.0  0.3  0.54  1.0
  Mo  Mo3  1  0.0  0.26  0.36  1.0

Ca Ca Sb Mo
Ca Ca Sb Mo 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 