data_CaMgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   135.97
_cell_angle_beta   104.2
_cell_angle_gamma   92.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgSe2
_chemical_formula_sum   'Ca1 Mg1 Se2'
_cell_volume   101.95
_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  0.77  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.33  0.05  1.0
  Se  Se3  1  0.03  0.0  0.72  1.0

data_CaMgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   75.8
_cell_angle_beta   67.99
_cell_angle_gamma   67.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgSe2
_chemical_formula_sum   'Ca1 Mg1 Se2'
_cell_volume   101.95
_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  0.77  -0.0  0.23  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.05  -0.0  0.28  1.0
  Se  Se3  1  0.68  0.03  0.28  1.0

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