data_CaNbMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.27
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbMo2
_chemical_formula_sum   'Ca1 Nb1 Mo2'
_cell_volume   83.74
_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  0.67  0.0  0.9  1.0
  Nb  Nb3  1  0.87  0.13  0.75  1.0
  Mo  Mo1  1  0.91  0.13  0.47  1.0
  Mo  Mo2  1  0.98  0.0  0.55  1.0

data_CaNbMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.27
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbMo2
_chemical_formula_sum   'Ca1 Nb1 Mo2'
_cell_volume   83.74
_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  0.67  0.0  0.9  1.0
  Nb  Nb1  1  0.87  0.13  0.75  1.0
  Mo  Mo2  1  0.91  0.13  0.47  1.0
  Mo  Mo3  1  0.98  0.0  0.55  1.0

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