data_KMg2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   5.54
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Re
_chemical_formula_sum   'K1 Mg2 Re1'
_cell_volume   91.8
_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
  K  K0  1  0.38  0.77  0.0  1.0
  Mg  Mg1  1  0.38  0.0  0.99  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.77  0.99  1.0

data_KMg2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   5.99
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KMg2Re
_chemical_formula_sum   'K1 Mg2 Re1'
_cell_volume   91.8
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.38  0.0  0.77  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.38  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.77  1.0

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