data_CaMgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.33
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   93.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgMo2
_chemical_formula_sum   'Ca1 Mg1 Mo2'
_cell_volume   84.63
_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  0.04  0.67  0.65  1.0
  Mg  Mg1  1  0.34  0.0  0.15  1.0
  Mo  Mo2  1  0.09  0.67  0.26  1.0
  Mo  Mo3  1  0.52  0.0  0.45  1.0

data_CaMgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.33
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   93.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgMo2
_chemical_formula_sum   'Ca1 Mg1 Mo2'
_cell_volume   84.63
_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  0.04  0.67  0.65  1.0
  Mg  Mg1  1  0.34  0.0  0.15  1.0
  Mo  Mo2  1  0.09  0.67  0.26  1.0
  Mo  Mo3  1  0.52  0.0  0.45  1.0

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