data_CaCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.58
_cell_length_c   3.61
_cell_angle_alpha   75.48
_cell_angle_beta   67.71
_cell_angle_gamma   36.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuAs
_chemical_formula_sum   'Ca1 Cu1 As1'
_cell_volume   64.78
_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  0.25  0.83  0.76  1.0
  Cu  Cu2  1  0.25  0.83  0.8  1.0
  As  As0  1  0.25  0.83  0.85  1.0

data_CaCuAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   10.21
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   128.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCuAs
_chemical_formula_sum   'Ca2 Cu2 As2'
_cell_volume   129.56
_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
  Ca  Ca0  2  0.25  0.0  0.01  1.0
  Cu  Cu1  2  0.25  0.0  0.04  1.0
  As  As2  2  0.25  0.0  0.1  1.0

Ca Cu As
Ca Cu As 0 1 o o o 1 2 o o o 