data_Ca2MgRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   5.66
_cell_angle_alpha   105.13
_cell_angle_beta   105.13
_cell_angle_gamma   29.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRe
_chemical_formula_sum   'Ca2 Mg1 Re1'
_cell_volume   96.86
_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  0.29  0.0  0.41  1.0
  Ca  Ca1  1  0.61  0.0  0.81  1.0
  Mg  Mg2  1  0.54  0.0  0.79  1.0
  Re  Re3  1  0.72  0.0  0.17  1.0

data_Ca2MgRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.66
_cell_length_c   6.01
_cell_angle_alpha   105.13
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgRe
_chemical_formula_sum   'Ca2 Mg1 Re1'
_cell_volume   96.86
_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  0.41  0.29  1.0
  Ca  Ca1  1  0.0  0.81  0.61  1.0
  Mg  Mg2  1  0.0  0.79  0.54  1.0
  Re  Re3  1  0.0  0.17  0.72  1.0

Ca Ca Mg Re