data_CaVCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   137.99
_cell_angle_beta   137.99
_cell_angle_gamma   60.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVCo2
_chemical_formula_sum   'Ca1 V1 Co2'
_cell_volume   58.75
_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  V3  1  0.0  0.83  0.2  1.0
  Co  Co1  1  0.83  0.0  0.2  1.0
  Co  Co2  1  0.0  0.0  0.4  1.0

data_CaVCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   5.1
_cell_angle_alpha   111.01
_cell_angle_beta   111.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVCo2
_chemical_formula_sum   'Ca1 V1 Co2'
_cell_volume   58.75
_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  0.37  0.2  0.37  1.0
  Co  Co2  1  0.2  0.37  0.37  1.0
  Co  Co3  1  0.4  0.4  0.4  1.0

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