data_CaNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiMo2
_chemical_formula_sum   'Ca1 Ni1 Mo2'
_cell_volume   66.71
_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  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.58  1.0
  Mo  Mo1  1  0.78  0.0  0.7  1.0
  Mo  Mo2  1  0.78  0.0  0.46  1.0

data_CaNiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiMo2
_chemical_formula_sum   'Ca1 Ni1 Mo2'
_cell_volume   66.71
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.58  1.0
  Mo  Mo2  1  0.78  0.0  0.46  1.0
  Mo  Mo3  1  0.78  0.0  0.7  1.0

Ca Ni Mo Mo