data_Ba2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   8.04
_cell_angle_alpha   107.2
_cell_angle_beta   107.2
_cell_angle_gamma   59.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba2 Co1 As1'
_cell_volume   156.16
_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
  Ba  Ba1  1  0.72  0.0  0.09  1.0
  Ba  Ba2  1  0.08  0.0  0.47  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.9  0.0  0.78  1.0

data_Ba2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.91
_cell_length_c   8.04
_cell_angle_alpha   107.2
_cell_angle_beta   90.0
_cell_angle_gamma   119.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoAs
_chemical_formula_sum   'Ba2 Co1 As1'
_cell_volume   156.16
_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
  Ba  Ba0  1  0.0  0.28  0.91  1.0
  Ba  Ba1  1  0.0  0.92  0.53  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.1  0.22  1.0

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