data_Cu4BAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   31.11
_cell_angle_beta   31.11
_cell_angle_gamma   31.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4BAs2
_chemical_formula_sum   'Cu4 B1 As2'
_cell_volume   97.37
_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
  Cu  Cu3  1  0.0  0.0  0.03  1.0
  Cu  Cu4  1  0.0  0.0  0.18  1.0
  Cu  Cu5  1  0.0  0.0  0.88  1.0
  Cu  Cu6  1  0.0  0.0  0.33  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.39  1.0
  As  As1  1  0.0  0.0  0.81  1.0

data_Cu4BAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   3.99
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu4BAs2
_chemical_formula_sum   'Cu8 B2 As4'
_cell_volume   194.74
_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
  Cu  Cu0  2  -0.0  0.0  0.82  1.0
  Cu  Cu1  2  -0.0  0.0  0.97  1.0
  Cu  Cu2  2  -0.0  0.0  0.12  1.0
  Cu  Cu3  2  0.0  0.0  0.67  1.0
  B  B4  2  0.0  0.0  0.0  1.0
  As  As5  2  0.0  0.0  0.19  1.0
  As  As6  2  0.0  0.0  0.61  1.0

Cu Cu Cu Cu B As As
Cu Cu Cu Cu B As As 0 4 o o o 0 1 o o o 1 3 o o o 2 6 o o o 3 5 o o o 