data_[Ca2La2Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.4962]
_cell_length_b [4.9022]
_cell_length_c [6.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaLaCu]
_chemical_formula_sum '[Ca2 La2 Cu2]'
_cell_volume [184.6562]
_cell_formula_units_Z [2]
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  2  0.4225  0.0000  0.7457  1
  La  La1  2  0.0723  0.5000  0.2445  1
  Cu  Cu2  1  0.0000  0.0000  0.0000  1
  Cu  Cu3  1  0.5000  0.5000  0.5000  1
]