data_CaReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   138.26
_cell_angle_beta   138.26
_cell_angle_gamma   60.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReAs2
_chemical_formula_sum   'Ca1 Re1 As2'
_cell_volume   75.39
_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  Ca2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.98  0.0  0.4  1.0
  As  As0  1  0.0  0.0  0.8  1.0
  As  As1  1  0.0  0.98  0.4  1.0

data_CaReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.56
_cell_angle_alpha   110.87
_cell_angle_beta   110.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReAs2
_chemical_formula_sum   'Ca1 Re1 As2'
_cell_volume   75.39
_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  Ca0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.6  0.0  0.58  1.0
  As  As2  1  0.2  0.0  0.2  1.0
  As  As3  1  0.58  0.98  0.58  1.0

Ca Re As As