data_CaCo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.89
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   99.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2As
_chemical_formula_sum   'Ca1 Co2 As1'
_cell_volume   72.25
_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  Ca1  1  0.02  0.0  0.91  1.0
  Co  Co2  1  0.04  0.95  0.77  1.0
  Co  Co3  1  0.1  0.0  0.05  1.0
  As  As0  1  0.71  0.95  0.32  1.0

data_CaCo2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.89
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   99.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2As
_chemical_formula_sum   'Ca1 Co2 As1'
_cell_volume   72.25
_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  0.02  0.0  0.91  1.0
  Co  Co1  1  0.04  0.95  0.77  1.0
  Co  Co2  1  0.1  0.0  0.05  1.0
  As  As3  1  0.71  0.95  0.32  1.0

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