data_CaV2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   2.68
_cell_angle_alpha   100.5
_cell_angle_beta   100.5
_cell_angle_gamma   114.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Mo
_chemical_formula_sum   'Ca1 V2 Mo1'
_cell_volume   68.38
_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
  V  V2  1  0.03  0.71  0.26  1.0
  V  V3  1  0.03  0.29  0.26  1.0
  Mo  Mo1  1  0.96  0.0  0.0  1.0

data_CaV2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   114.38
_cell_angle_beta   100.5
_cell_angle_gamma   100.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Mo
_chemical_formula_sum   'Ca1 V2 Mo1'
_cell_volume   68.38
_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
  V  V1  1  0.26  0.03  0.71  1.0
  V  V2  1  0.26  0.03  0.29  1.0
  Mo  Mo3  1  -0.0  0.96  0.0  1.0

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