data_Ca2VCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.6
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   91.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCo
_chemical_formula_sum   'Ca2 V1 Co1'
_cell_volume   89.81
_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  0.72  0.8  0.01  1.0
  Ca  Ca1  1  0.53  0.8  0.19  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.89  0.0  0.6  1.0

data_Ca2VCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.6
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   91.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VCo
_chemical_formula_sum   'Ca2 V1 Co1'
_cell_volume   89.81
_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  0.53  0.8  0.19  1.0
  Ca  Ca1  1  0.72  0.8  0.01  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.89  0.0  0.6  1.0

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