data_CoAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   120.17
_cell_angle_beta   120.17
_cell_angle_gamma   89.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAs4
_chemical_formula_sum   'Co1 As4'
_cell_volume   100.01
_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
  Co  Co4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.6  0.0  0.85  1.0
  As  As1  1  0.0  0.6  0.85  1.0
  As  As2  1  0.0  0.0  0.03  1.0
  As  As3  1  0.0  0.0  0.36  1.0

data_CoAs4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   134.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoAs4
_chemical_formula_sum   'Co2 As8'
_cell_volume   200.02
_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
  Co  Co0  2  0.0  0.0  0.0  1.0
  As  As1  4  0.45  0.3  0.75  1.0
  As  As2  2  0.14  0.5  0.64  1.0
  As  As3  2  0.47  0.5  0.97  1.0

Co As As As As
Co As As As As 0 3 o o o 0 1 - o - 0 2 o - - 0 4 o o o 1 3 + o + 2 3 o + + 3 4 o o o 