data_BaCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   145.62
_cell_angle_beta   145.62
_cell_angle_gamma   49.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAs
_chemical_formula_sum   'Ba1 Cu1 As1'
_cell_volume   74.65
_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  0.0  0.0  0.76  1.0
  Cu  Cu2  1  0.0  0.0  0.87  1.0
  As  As0  1  0.0  0.0  0.59  1.0

data_BaCuAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   114.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCuAs
_chemical_formula_sum   'Ba2 Cu2 As2'
_cell_volume   149.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.24  1.0
  Cu  Cu1  2  0.0  0.0  0.13  1.0
  As  As2  2  0.0  0.0  0.41  1.0

Ba Cu As
Ba Cu As 0 1 o o o 0 2 o o o 