data_Ca2ReSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   149.26
_cell_angle_beta   132.68
_cell_angle_gamma   57.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReSe
_chemical_formula_sum   'Ca2 Re1 Se1'
_cell_volume   92.84
_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  0.52  0.21  1.0
  Ca  Ca1  1  0.0  0.0  0.07  1.0
  Re  Re2  1  0.0  0.52  0.44  1.0
  Se  Se3  1  0.0  0.0  0.82  1.0

data_Ca2ReSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.05
_cell_length_c   6.29
_cell_angle_alpha   113.66
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReSe
_chemical_formula_sum   'Ca2 Re1 Se1'
_cell_volume   92.84
_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  0.07  0.07  1.0
  Ca  Ca1  1  0.48  0.69  0.69  1.0
  Re  Re2  1  0.48  0.92  0.92  1.0
  Se  Se3  1  0.0  0.82  0.82  1.0

Ca Ca Re Se