data_1525982
_publ_section_title
;
 Interatomic potentials for structure simulation of alkaline-earth
 cuprates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               168
_journal_volume                  158
_journal_year                    2001
_chemical_formula_sum            'Cu O2 Sr'
_chemical_name_systematic        'Sr (Cu O2)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.572
_cell_length_b                   16.319
_cell_length_c                   3.884
_cell_volume                     226.404
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Eremin_JSSCBI_2001_1534.cif
_cod_data_source_block           Cu1O2Sr1
_cod_original_cell_volume        226.4041
_cod_chemical_formula_sum_orig   'Cu1 O2 Sr1'
_cod_database_code               1525982
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0 0.942 0.25 1 0.0
O2 O-2 0 0.181 0.25 1 0.0
Cu1 Cu+2 0 0.062 0.25 1 0.0
Sr1 Sr+2 0 0.32 0.25 1 0.0
