data_Ca2ReAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   153.06
_cell_angle_beta   131.77
_cell_angle_gamma   56.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAg
_chemical_formula_sum   'Ca2 Re1 Ag1'
_cell_volume   91.61
_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  0.0  0.65  0.45  1.0
  Ca  Ca2  1  0.0  0.0  0.22  1.0
  Re  Re3  1  0.0  0.65  0.23  1.0
  Ag  Ag0  1  0.0  0.0  0.26  1.0

data_Ca2ReAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.3
_cell_length_c   6.48
_cell_angle_alpha   114.12
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReAg
_chemical_formula_sum   'Ca2 Re1 Ag1'
_cell_volume   91.61
_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  0.22  0.22  1.0
  Ca  Ca1  1  0.35  0.8  0.8  1.0
  Re  Re2  1  0.35  0.58  0.58  1.0
  Ag  Ag3  1  0.0  0.26  0.26  1.0

Ca Ca Re Ag