data_[Ca1Mg2Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.6198]
_cell_length_b [4.6208]
_cell_length_c [5.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaMg2Cu]
_chemical_formula_sum '[Ca1 Mg2 Cu1]'
_cell_volume [95.2680]
_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  0.5000  0.5000  0.0000  1
  Mg  Mg1  2  0.1467  0.0000  0.2897  1
  Cu  Cu2  1  0.0000  0.5000  0.5000  1
]