data_CaNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.21
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   92.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiMo2
_chemical_formula_sum   'Ca1 Ni1 Mo2'
_cell_volume   73.33
_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  0.45  0.0  0.91  1.0
  Ni  Ni3  1  0.89  0.6  0.9  1.0
  Mo  Mo1  1  0.89  0.6  0.64  1.0
  Mo  Mo2  1  0.57  0.0  0.29  1.0

data_CaNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.22
_cell_length_c   7.1
_cell_angle_alpha   92.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiMo2
_chemical_formula_sum   'Ca1 Ni1 Mo2'
_cell_volume   73.33
_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  0.55  0.09  1.0
  Ni  Ni1  1  0.4  0.11  0.1  1.0
  Mo  Mo2  1  0.0  0.43  0.71  1.0
  Mo  Mo3  1  0.4  0.11  0.36  1.0

Ca Ni Mo Mo
Ca Ni Mo Mo 0 1 - - o 0 1 o - o 0 3 o o + 1 2 o o o 1 3 o + + 1 3 o o + 2 3 + + o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 