data_CaMg2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Re
_chemical_formula_sum   'Ca1 Mg2 Re1'
_cell_volume   82.58
_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
  Mg  Mg1  1  0.98  0.0  0.84  1.0
  Mg  Mg2  1  0.98  0.0  0.97  1.0
  Re  Re3  1  0.0  0.0  0.91  1.0

data_CaMg2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.26
_cell_length_b   3.95
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMg2Re
_chemical_formula_sum   'Ca2 Mg4 Re2'
_cell_volume   165.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+1/2, y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.49  0.5  0.84  1.0
  Mg  Mg2  2  0.49  0.5  0.97  1.0
  Re  Re3  2  0.0  0.0  0.91  1.0

Ca Mg Mg Re
Ca Mg Mg Re 0 2 - o - 1 3 + o o 2 3 + o o 