data_Ca2ReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.26
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   109.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAs
_chemical_formula_sum   'Ca2 Re1 As1'
_cell_volume   99.68
_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  0.42  0.13  0.51  1.0
  Ca  Ca2  1  0.32  0.0  0.6  1.0
  Re  Re3  1  0.5  0.13  0.62  1.0
  As  As0  1  0.53  0.0  0.43  1.0

data_Ca2ReAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.3
_cell_length_c   5.76
_cell_angle_alpha   109.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAs
_chemical_formula_sum   'Ca2 Re1 As1'
_cell_volume   99.68
_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  0.68  0.4  1.0
  Ca  Ca1  1  0.87  0.58  0.49  1.0
  Re  Re2  1  0.87  0.5  0.38  1.0
  As  As3  1  0.0  0.47  0.57  1.0

Ca Ca Re As
Ca Ca Re As 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 