data_CaNiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   151.77
_cell_angle_beta   151.77
_cell_angle_gamma   40.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiMo
_chemical_formula_sum   'Ca1 Ni1 Mo1'
_cell_volume   56.58
_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  0.0  0.07  1.0
  Ni  Ni2  1  0.0  0.0  0.26  1.0
  Mo  Mo1  1  0.0  0.0  0.55  1.0

data_CaNiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   110.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiMo
_chemical_formula_sum   'Ca2 Ni2 Mo2'
_cell_volume   113.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.93  1.0
  Ni  Ni1  2  0.0  0.0  0.74  1.0
  Mo  Mo2  2  0.0  0.0  0.45  1.0

Ca Ni Mo