data_CaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.87
_cell_angle_alpha   95.92
_cell_angle_beta   95.92
_cell_angle_gamma   38.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMo
_chemical_formula_sum   'Ca2 Mo2'
_cell_volume   91.28
_cell_formula_units_Z   2
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  0.28  0.0  0.6  1.0
  Ca  Ca1  1  0.77  0.0  0.23  1.0
  Mo  Mo2  1  0.81  0.0  0.37  1.0
  Mo  Mo3  1  0.23  0.0  0.46  1.0

data_CaMo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.04
_cell_length_b   4.65
_cell_length_c   6.87
_cell_angle_alpha   95.92
_cell_angle_beta   90.0
_cell_angle_gamma   109.06
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaMo
_chemical_formula_sum   'Ca2 Mo2'
_cell_volume   91.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.25  0.31  1.0
  Mo  Mo1  2  0.0  0.29  0.45  1.0

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